[difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid

C11H13F2N4O4P — CID 135499988

IUPAC[difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CC[C@@H]1C[C@H]1C(F)(F)P(=O)(O)O
InChIInChI=1S/C11H13F2N4O4P/c12-11(13,22(19,20)21)7-3-6(7)1-2-17-5-16-8-9(17)14-4-15-10(8)18/h4-7H,1-3H2,(H,14,15,18)(H2,19,20,21)/t6-,7-/m1/s1
InChIKeyQVQSDTSXZCLYNT-RNFRBKRXSA-N
MW334.22 g/mol
LogP0.92
Rot. Bonds5

About [difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid

[difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid (PubChem CID 135499988) has the molecular formula C11H13F2N4O4P and a molecular weight of 334.22 g/mol. Its IUPAC name is [difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid
PubChem CID135499988
Molecular FormulaC11H13F2N4O4P
Molecular Weight334.22 g/mol
Exact Mass334.06
IUPAC Name[difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CC[C@@H]1C[C@H]1C(F)(F)P(=O)(O)O
InChIInChI=1S/C11H13F2N4O4P/c12-11(13,22(19,20)21)7-3-6(7)1-2-17-5-16-8-9(17)14-4-15-10(8)18/h4-7H,1-3H2,(H,14,15,18)(H2,19,20,21)/t6-,7-/m1/s1
InChIKeyQVQSDTSXZCLYNT-RNFRBKRXSA-N
XLogP0.92
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid (CID 135499988) is [difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid is O=c1[nH]cnc2c1ncn2CC[C@@H]1C[C@H]1C(F)(F)P(=O)(O)O.
What is the InChIKey of [difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid?
The InChIKey is QVQSDTSXZCLYNT-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H13F2N4O4P/c12-11(13,22(19,20)21)7-3-6(7)1-2-17-5-16-8-9(17)14-4-15-10(8)18/h4-7H,1-3H2,(H,14,15,18)(H2,19,20,21)/t6-,7-/m1/s1.
What are the key properties of [difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid?
[difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid has a molecular weight of 334.22 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[(1R,2S)-2-[2-(6-oxo-1H-purin-9-yl)ethyl]cyclopropyl]methyl]phosphonic acid is sourced from PubChem (CID 135499988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).