[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate

C11H12N5O8P2-3 — CID 162422374

IUPAC[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate
SMILESNc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])C2)c(=O)[nH]1
InChIInChI=1S/C11H15N5O8P2/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-23-26(21,22)24-25(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H2,18,19,20)(H3,12,14,15,17)/p-3/t6-,7+/m1/s1
InChIKeyLBDJPXUIKREEKI-RQJHMYQMSA-K
MW404.19 g/mol
LogP-1.85
Rot. Bonds6

About [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate

[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 162422374) has the molecular formula C11H12N5O8P2-3 and a molecular weight of 404.19 g/mol. Its IUPAC name is [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate
PubChem CID162422374
Molecular FormulaC11H12N5O8P2-3
Molecular Weight404.19 g/mol
Exact Mass404.02
IUPAC Name[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate
SMILESNc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])C2)c(=O)[nH]1
InChIInChI=1S/C11H15N5O8P2/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-23-26(21,22)24-25(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H2,18,19,20)(H3,12,14,15,17)/p-3/t6-,7+/m1/s1
InChIKeyLBDJPXUIKREEKI-RQJHMYQMSA-K
XLogP-1.85
TPSA211.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.19
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
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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Related Compounds

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-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135403630
[(1R,4S,6S)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
CID 137350162
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135997846
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dioxidophosphinothioyl phosphate
CID 137279664
tetralithium;[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 138454083
[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135423978
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 135884481
triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate
CID 136663496
disodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 146673166
tetralithium;[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 155889731
dilithium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 137145963

Frequently Asked Questions

What is the IUPAC name of [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate?
The IUPAC name of [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate (CID 162422374) is [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate is Nc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])C2)c(=O)[nH]1.
What is the InChIKey of [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate?
The InChIKey is LBDJPXUIKREEKI-RQJHMYQMSA-K. The full InChI is InChI=1S/C11H15N5O8P2/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-23-26(21,22)24-25(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H2,18,19,20)(H3,12,14,15,17)/p-3/t6-,7+/m1/s1.
What are the key properties of [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate?
[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 404.19 g/mol, XLogP of -1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 162422374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).