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

C22H29FN5O9P — CID 136953626

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OCC(C)C)cc1F
InChIInChI=1S/C22H29FN5O9P/c1-14(2)9-34-22(30)35-12-37-38(31,36-10-15-4-5-17(32-3)16(23)8-15)13-33-7-6-28-11-25-18-19(28)26-21(24)27-20(18)29/h4-5,8,11,14H,6-7,9-10,12-13H2,1-3H3,(H3,24,26,27,29)
InChIKeyBZVPFWNYBZUEIF-UHFFFAOYSA-N
MW557.47 g/mol
LogP3.02
Rot. Bonds14

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate (PubChem CID 136953626) has the molecular formula C22H29FN5O9P and a molecular weight of 557.47 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate
PubChem CID136953626
Molecular FormulaC22H29FN5O9P
Molecular Weight557.47 g/mol
Exact Mass557.17
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OCC(C)C)cc1F
InChIInChI=1S/C22H29FN5O9P/c1-14(2)9-34-22(30)35-12-37-38(31,36-10-15-4-5-17(32-3)16(23)8-15)13-33-7-6-28-11-25-18-19(28)26-21(24)27-20(18)29/h4-5,8,11,14H,6-7,9-10,12-13H2,1-3H3,(H3,24,26,27,29)
InChIKeyBZVPFWNYBZUEIF-UHFFFAOYSA-N
XLogP3.02
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate (CID 136953626) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate is COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OCC(C)C)cc1F.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate?
The InChIKey is BZVPFWNYBZUEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN5O9P/c1-14(2)9-34-22(30)35-12-37-38(31,36-10-15-4-5-17(32-3)16(23)8-15)13-33-7-6-28-11-25-18-19(28)26-21(24)27-20(18)29/h4-5,8,11,14H,6-7,9-10,12-13H2,1-3H3,(H3,24,26,27,29).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate has a molecular weight of 557.47 g/mol, XLogP of 3.02, 14 rotatable bonds, 2 hydrogen bond donors, and 13 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 2-methylpropyl carbonate is sourced from PubChem (CID 136953626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).