[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate

C23H29FN5O8P — CID 136953627

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate
SMILESCc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC2CCCC2)cc1F
InChIInChI=1S/C23H29FN5O8P/c1-15-6-7-16(10-18(15)24)11-35-38(32,36-13-34-23(31)37-17-4-2-3-5-17)14-33-9-8-29-12-26-19-20(29)27-22(25)28-21(19)30/h6-7,10,12,17H,2-5,8-9,11,13-14H2,1H3,(H3,25,27,28,30)
InChIKeyQFAUTQONHQNJJC-UHFFFAOYSA-N
MW553.48 g/mol
LogP3.60
Rot. Bonds12

About [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate (PubChem CID 136953627) has the molecular formula C23H29FN5O8P and a molecular weight of 553.48 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate
PubChem CID136953627
Molecular FormulaC23H29FN5O8P
Molecular Weight553.48 g/mol
Exact Mass553.17
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate
SMILESCc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC2CCCC2)cc1F
InChIInChI=1S/C23H29FN5O8P/c1-15-6-7-16(10-18(15)24)11-35-38(32,36-13-34-23(31)37-17-4-2-3-5-17)14-33-9-8-29-12-26-19-20(29)27-22(25)28-21(19)30/h6-7,10,12,17H,2-5,8-9,11,13-14H2,1H3,(H3,25,27,28,30)
InChIKeyQFAUTQONHQNJJC-UHFFFAOYSA-N
XLogP3.60
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate (CID 136953627) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate is Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC2CCCC2)cc1F.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate?
The InChIKey is QFAUTQONHQNJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN5O8P/c1-15-6-7-16(10-18(15)24)11-35-38(32,36-13-34-23(31)37-17-4-2-3-5-17)14-33-9-8-29-12-26-19-20(29)27-22(25)28-21(19)30/h6-7,10,12,17H,2-5,8-9,11,13-14H2,1H3,(H3,25,27,28,30).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate has a molecular weight of 553.48 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate is sourced from PubChem (CID 136953627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).