Mrv0541 02241222252D          

 30 31  0  0  0  0            999 V2000
   -1.2188    1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.6543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8862    0.6543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6006    1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    1.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -0.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401    0.6543    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    0.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062   -0.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3937   -0.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -0.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0438   -0.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    1.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    1.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    2.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    0.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    2.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -0.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785   -1.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    2.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035    1.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  3 12  1  0  0  0  0
 12 10  1  0  0  0  0
 10  2  1  0  0  0  0
  2 15  1  1  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
 16 14  2  0  0  0  0
 16 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 27  1  0  0  0  0
 27 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
 29 28  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00561

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)NC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4?,5-,8-,9-,12-/m1/s1

> <INCHI_KEY>
NAQGHJTUZRHGAC-LBGUGVGYSA-N

> <FORMULA>
C13H19N4O12P

> <MOLECULAR_WEIGHT>
454.2833

> <EXACT_MASS>
454.073708604

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
37.612285236377346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-4-yl}formamido)butanedioic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-4.825361675843606

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.997173380015799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2173138245476895

> <JCHEM_PKA_STRONGEST_BASIC>
4.543300932982183

> <JCHEM_POLAR_SURFACE_AREA>
263.99

> <JCHEM_REFRACTIVITY>
90.65269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}formamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00561

> <GENERIC_NAME>
(2S)-2-[5-Amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid

> <SYNONYMS>
(2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid; (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate; 1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole; 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole; 5-Amino-4-imidazole-N-succinocarboxamide ribonucleotide; 5-phosphoribosyl-4-(n-succinocarboxamide)-5-aminoimidazole; 5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole; 5'-Phosphoribosyl-4-(N-succinocarbozamide)-5-aminoimidazole; Phosphoribosylaminoimidazolesuccinocarboxamide; SAICAR; SAICAriboside; Succino-AICAR; Succinylaminoimidazole carboxamide riboside

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