2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C21H25FN5O7P — CID 136953581

IUPAC2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CC2)cc1F
InChIInChI=1S/C21H25FN5O7P/c1-31-17-5-2-13(8-15(17)22)9-33-35(30,34-10-16(28)14-3-4-14)12-32-7-6-27-11-24-18-19(27)25-21(23)26-20(18)29/h2,5,8,11,14H,3-4,6-7,9-10,12H2,1H3,(H3,23,25,26,29)
InChIKeyBPPGFISXKPFCQM-UHFFFAOYSA-N
MW509.43 g/mol
LogP2.23
Rot. Bonds13

About 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953581) has the molecular formula C21H25FN5O7P and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953581
Molecular FormulaC21H25FN5O7P
Molecular Weight509.43 g/mol
Exact Mass509.15
IUPAC Name2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CC2)cc1F
InChIInChI=1S/C21H25FN5O7P/c1-31-17-5-2-13(8-15(17)22)9-33-35(30,34-10-16(28)14-3-4-14)12-32-7-6-27-11-24-18-19(27)25-21(23)26-20(18)29/h2,5,8,11,14H,3-4,6-7,9-10,12H2,1H3,(H3,23,25,26,29)
InChIKeyBPPGFISXKPFCQM-UHFFFAOYSA-N
XLogP2.23
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953581) is 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CC2)cc1F.
What is the InChIKey of 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is BPPGFISXKPFCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN5O7P/c1-31-17-5-2-13(8-15(17)22)9-33-35(30,34-10-16(28)14-3-4-14)12-32-7-6-27-11-24-18-19(27)25-21(23)26-20(18)29/h2,5,8,11,14H,3-4,6-7,9-10,12H2,1H3,(H3,23,25,26,29).
What are the key properties of 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 509.43 g/mol, XLogP of 2.23, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(2-cyclopropyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).