Mrv0541 02231220332D
18 18 0 0 1 0 999 V2000
19.1661 -12.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9198 -12.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4958 -14.7759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.9808 -15.4434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4958 -16.1108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.7112 -15.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7112 -15.0309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0437 -14.5460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1300 -13.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4625 -13.2406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8836 -13.3899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7507 -13.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8058 -15.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7507 -16.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6467 -18.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5856 -16.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8118 -18.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1987 -17.5085 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
7 3 1 0 0 0 0
7 8 1 1 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
11 9 1 0 0 0 0
1 11 1 0 0 0 0
3 12 1 6 0 0 0
4 13 1 6 0 0 0
5 14 1 1 0 0 0
17 18 1 0 0 0 0
16 18 2 0 0 0 0
15 18 1 0 0 0 0
14 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023837
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)O[C@H]1NC(=N)NC=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12N3O8P/c7-6(8-1-10)9-4-2(11)3(12)5(16-4)17-18(13,14)15/h1-5,11-12H,(H2,13,14,15)(H3,7,8,9,10)/t2-,3+,4-,5-/m1/s1
> <INCHI_KEY>
OKXISSDNJVDCJE-KKQCNMDGSA-N
> <FORMULA>
C6H12N3O8P
> <MOLECULAR_WEIGHT>
285.1485
> <EXACT_MASS>
285.036200887
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
22.68962556497434
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(formamidomethanimidoyl)amino]oxolan-2-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-2.07
> <JCHEM_LOGP>
-3.117339851729372
> <ALOGPS_LOGS>
-1.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.265948157804224
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.118556859786445
> <JCHEM_PKA_STRONGEST_BASIC>
5.258678507329495
> <JCHEM_POLAR_SURFACE_AREA>
181.42999999999998
> <JCHEM_REFRACTIVITY>
63.2266
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(formamidomethanimidoyl)amino]oxolan-2-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023837
> <GENERIC_NAME>
2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine
$$$$