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

C11H16N5O11P3 — CID 135499583

IUPAC[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)[nH]1
InChIInChI=1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1
InChIKeyCQCAEOCIDCCJDQ-RQJHMYQMSA-N
MW487.20 g/mol
LogP0.16
Rot. Bonds8

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

[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135499583) has the molecular formula C11H16N5O11P3 and a molecular weight of 487.20 g/mol. Its IUPAC name is [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID135499583
Molecular FormulaC11H16N5O11P3
Molecular Weight487.20 g/mol
Exact Mass487.01
IUPAC Name[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)[nH]1
InChIInChI=1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1
InChIKeyCQCAEOCIDCCJDQ-RQJHMYQMSA-N
XLogP0.16
TPSA249.41 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500487.20
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135499583) is [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=O)(O)OP(=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-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is CQCAEOCIDCCJDQ-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/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-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 487.20 g/mol, XLogP of 0.16, 8 rotatable bonds, 6 hydrogen bond donors, and 11 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-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135499583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).