Mrv1652306172221462D
24 24 0 0 1 0 999 V2000
-1.6351 -1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 -0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1501 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4857 0.0172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4555 -1.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6116 -0.4778 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 0.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6725 -0.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 1.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6329 0.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 0.5872 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 1.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 1.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 0.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 1 0 0 0
5 1 1 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 5 2 0 0 0 0
10 1 1 0 0 0 0
10 3 2 0 0 0 0
11 5 1 0 0 0 0
8 11 1 1 0 0 0
3 12 1 4 0 0 0
6 13 1 6 0 0 0
7 14 1 6 0 0 0
18 2 1 0 0 0 0
19 4 1 0 0 0 0
19 8 1 0 0 0 0
20 15 1 0 0 0 0
20 16 1 0 0 0 0
20 17 2 0 0 0 0
20 18 1 0 0 0 0
4 21 1 6 0 0 0
6 22 1 1 0 0 0
7 23 1 1 0 0 0
8 24 1 6 0 0 0
M CHG 1 12 -1
M END
> <DATABASE_ID>
MMDBc0055225
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)[C@@]([H])(O)[C@]([H])(NC(=N)CN=C[O-])O[C@]1([H])COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-1/t4-,6-,7-,8-/m1/s1
> <INCHI_KEY>
PMCOGCVKOAOZQM-XVFCMESISA-M
> <FORMULA>
C8H15N3O8P
> <MOLECULAR_WEIGHT>
312.195
> <EXACT_MASS>
312.060225033
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
26.146948576372512
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-({N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamimidoyl}methyl)carboximidate
> <JCHEM_LOGP>
-3.811329961264807
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.4014315821599093
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0707203020350677
> <JCHEM_PKA_STRONGEST_BASIC>
6.917527624102581
> <JCHEM_POLAR_SURFACE_AREA>
187.74999999999997
> <JCHEM_REFRACTIVITY>
83.7921
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-({N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamimidoyl}methyl)carboximidate
> <JCHEM_VEBER_RULE>
0
$$$$