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

C11H14N5O5P — CID 135565291

IUPAC[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=O)(O)O)C2)c(=O)[nH]1
InChIInChI=1S/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1
InChIKeyOJDRNVIJFVCXOM-RQJHMYQMSA-N
MW327.24 g/mol
LogP-0.07
Rot. Bonds4

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

[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate (PubChem CID 135565291) has the molecular formula C11H14N5O5P and a molecular weight of 327.24 g/mol. Its IUPAC name is [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate
PubChem CID135565291
Molecular FormulaC11H14N5O5P
Molecular Weight327.24 g/mol
Exact Mass327.07
IUPAC Name[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=O)(O)O)C2)c(=O)[nH]1
InChIInChI=1S/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1
InChIKeyOJDRNVIJFVCXOM-RQJHMYQMSA-N
XLogP-0.07
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]methyl dihydrogen phosphate?
The IUPAC name of [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate (CID 135565291) is [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate is Nc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=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]methyl dihydrogen phosphate?
The InChIKey is OJDRNVIJFVCXOM-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(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]methyl dihydrogen phosphate?
[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate has a molecular weight of 327.24 g/mol, XLogP of -0.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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]methyl dihydrogen phosphate is sourced from PubChem (CID 135565291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).