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

C26H29FN5O11P — CID 137014081

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccc(OC)c(OC)c2)cc1F
InChIInChI=1S/C26H29FN5O11P/c1-36-19-6-4-16(10-18(19)27)12-41-44(35,15-39-9-8-32-13-29-22-23(32)30-25(28)31-24(22)33)42-14-40-26(34)43-17-5-7-20(37-2)21(11-17)38-3/h4-7,10-11,13H,8-9,12,14-15H2,1-3H3,(H3,28,30,31,33)
InChIKeyIPQJZIFPVOLRMW-UHFFFAOYSA-N
MW637.51 g/mol
LogP3.44
Rot. Bonds15

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate (PubChem CID 137014081) has the molecular formula C26H29FN5O11P and a molecular weight of 637.51 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate
PubChem CID137014081
Molecular FormulaC26H29FN5O11P
Molecular Weight637.51 g/mol
Exact Mass637.16
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccc(OC)c(OC)c2)cc1F
InChIInChI=1S/C26H29FN5O11P/c1-36-19-6-4-16(10-18(19)27)12-41-44(35,15-39-9-8-32-13-29-22-23(32)30-25(28)31-24(22)33)42-14-40-26(34)43-17-5-7-20(37-2)21(11-17)38-3/h4-7,10-11,13H,8-9,12,14-15H2,1-3H3,(H3,28,30,31,33)
InChIKeyIPQJZIFPVOLRMW-UHFFFAOYSA-N
XLogP3.44
TPSA197.57 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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': 'phenyl_carbonate', '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-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate (CID 137014081) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate is COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)Oc2ccc(OC)c(OC)c2)cc1F.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate?
The InChIKey is IPQJZIFPVOLRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN5O11P/c1-36-19-6-4-16(10-18(19)27)12-41-44(35,15-39-9-8-32-13-29-22-23(32)30-25(28)31-24(22)33)42-14-40-26(34)43-17-5-7-20(37-2)21(11-17)38-3/h4-7,10-11,13H,8-9,12,14-15H2,1-3H3,(H3,28,30,31,33).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate has a molecular weight of 637.51 g/mol, XLogP of 3.44, 15 rotatable bonds, 2 hydrogen bond donors, and 15 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-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3,4-dimethoxyphenyl) carbonate is sourced from PubChem (CID 137014081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).