[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid

C12H18N5O10P3 — CID 135423978

IUPAC[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
SMILESNc1nc2c(ncn2[C@@H]2C=C[C@H](OCP(=O)(O)OP(=O)(O)CP(=O)(O)O)C2)c(=O)[nH]1
InChIInChI=1S/C12H18N5O10P3/c13-12-15-10-9(11(18)16-12)14-4-17(10)7-1-2-8(3-7)26-5-29(22,23)27-30(24,25)6-28(19,20)21/h1-2,4,7-8H,3,5-6H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,13,15,16,18)/t7-,8+/m1/s1
InChIKeyHDFZEJGDHIYEFI-SFYZADRCSA-N
MW485.22 g/mol
LogP0.07
Rot. Bonds8

About [[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid

[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 135423978) has the molecular formula C12H18N5O10P3 and a molecular weight of 485.22 g/mol. Its IUPAC name is [[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID135423978
Molecular FormulaC12H18N5O10P3
Molecular Weight485.22 g/mol
Exact Mass485.03
IUPAC Name[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
SMILESNc1nc2c(ncn2[C@@H]2C=C[C@H](OCP(=O)(O)OP(=O)(O)CP(=O)(O)O)C2)c(=O)[nH]1
InChIInChI=1S/C12H18N5O10P3/c13-12-15-10-9(11(18)16-12)14-4-17(10)7-1-2-8(3-7)26-5-29(22,23)27-30(24,25)6-28(19,20)21/h1-2,4,7-8H,3,5-6H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,13,15,16,18)/t7-,8+/m1/s1
InChIKeyHDFZEJGDHIYEFI-SFYZADRCSA-N
XLogP0.07
TPSA240.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.22
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]-hydroxyphosphoryl]oxyphosphinic acid
CID 135986098
2-amino-9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
[(3R,6S)-3-(2-amino-6-oxo-1H-purin-9-yl)-3,6-dihydro-2H-pyran-6-yl]oxymethylphosphonic acid
CID 135511261
[(1R,4S,6S)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
CID 137350162
[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate
CID 162422374
2-amino-9-[5-hydroxy-4-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135976849
2-amino-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135547095
2-amino-9-[(1R,4S,5R)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 136675494
[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135413119
2-amino-9-[(1R,5R)-5-(hydroxymethyl)cyclohex-2-en-1-yl]-1H-purin-6-one
CID 135442248
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169
[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)cyclopentyl]methyl hydrogen phosphate
CID 147993990

Frequently Asked Questions

What is the IUPAC name of [[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid (CID 135423978) is [[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid is Nc1nc2c(ncn2[C@@H]2C=C[C@H](OCP(=O)(O)OP(=O)(O)CP(=O)(O)O)C2)c(=O)[nH]1.
What is the InChIKey of [[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is HDFZEJGDHIYEFI-SFYZADRCSA-N. The full InChI is InChI=1S/C12H18N5O10P3/c13-12-15-10-9(11(18)16-12)14-4-17(10)7-1-2-8(3-7)26-5-29(22,23)27-30(24,25)6-28(19,20)21/h1-2,4,7-8H,3,5-6H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,13,15,16,18)/t7-,8+/m1/s1.
What are the key properties of [[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid?
[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 485.22 g/mol, XLogP of 0.07, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 135423978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).