Mrv1652309042000352D          

 37 39  0  0  0  0            999 V2000
 9999.1397 9999.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8537 9999.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5671 9999.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8716 9997.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5856 9998.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8716 9997.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0332 9997.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.237910000.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.3307 9999.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8234 9997.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.672510002.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.701910002.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.0464 9999.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.956410001.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.7600 9999.5412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.242410002.1454    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.345410000.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.4736 9999.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.170410000.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.655710002.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.526310001.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.831110002.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9460 9999.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2786 9999.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.5335 9998.3526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.3585 9998.3526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.6134 9999.1372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.122010000.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.789510000.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.456910000.9542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.202010001.7388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.377010001.7388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.7542 9999.6222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0868 9999.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3417 9998.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1667 9998.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4216 9999.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 30  8  1  1  0  0  0
 32 11  1  6  0  0  0
 31 12  1  1  0  0  0
 24  3  1  6  0  0  0
 25  7  1  1  0  0  0
 27  9  1  6  0  0  0
 26 10  1  1  0  0  0
 36 37  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
  1 37  1  0  0  0  0
 29 33  1  6  0  0  0
 36  4  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00417

> <DATABASE_NAME>
YMDB

> <SMILES>
NC(=O)C1=C(\N=C\N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

> <INCHI_KEY>
QOUSHGMTBIIAHR-KEOHHSTQSA-N

> <FORMULA>
C15H25N5O15P2

> <MOLECULAR_WEIGHT>
577.331

> <EXACT_MASS>
577.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.64298062828065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(N'-{4-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}imidamido)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-5.499596393332748

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6873312196662242

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.210523495823332

> <JCHEM_PKA_STRONGEST_BASIC>
6.74616566724401

> <JCHEM_POLAR_SURFACE_AREA>
318.2

> <JCHEM_REFRACTIVITY>
114.57389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(N'-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}imidamido)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00417

> <GENERIC_NAME>
1-(5-phospho-D-ribosyl)-5-[(5-phospho-D-ribosylamino)methylideneamino]imidazole-4-carboxamide

> <SYNONYMS>
1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide; 5-(5-phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide; N-(5'-phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide; N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide; N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide; N-(5'-phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide; Phosphoribosyl-formimino-AICAR-phosphate

$$$$