[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18N5O12P3 — CID 135411098

IUPAC[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H18N5O12P3/c1-5-6(3-27-31(23,24)29-32(25,26)28-30(20,21)22)8(18)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)19/h4,6-8,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8-/m0/s1
InChIKeyYMBBDUCQYPKKJK-FXQIFTODSA-N
MW517.22 g/mol
LogP-0.48
Rot. Bonds8

About [[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135411098) has the molecular formula C12H18N5O12P3 and a molecular weight of 517.22 g/mol. Its IUPAC name is [[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID135411098
Molecular FormulaC12H18N5O12P3
Molecular Weight517.22 g/mol
Exact Mass517.02
IUPAC Name[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H18N5O12P3/c1-5-6(3-27-31(23,24)29-32(25,26)28-30(20,21)22)8(18)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)19/h4,6-8,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8-/m0/s1
InChIKeyYMBBDUCQYPKKJK-FXQIFTODSA-N
XLogP-0.48
TPSA269.64 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135411098) is [[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is YMBBDUCQYPKKJK-FXQIFTODSA-N. The full InChI is InChI=1S/C12H18N5O12P3/c1-5-6(3-27-31(23,24)29-32(25,26)28-30(20,21)22)8(18)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)19/h4,6-8,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8-/m0/s1.
What are the key properties of [[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 517.22 g/mol, XLogP of -0.48, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135411098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).