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

C25H28N5O9P — CID 136953593

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C
InChIInChI=1S/C25H28N5O9P/c1-17-8-9-19(12-20(17)34-2)39-25(32)36-15-38-40(33,37-13-18-6-4-3-5-7-18)16-35-11-10-30-14-27-21-22(30)28-24(26)29-23(21)31/h3-9,12,14H,10-11,13,15-16H2,1-2H3,(H3,26,28,29,31)
InChIKeyCDBSBRKDRRVJLP-UHFFFAOYSA-N
MW573.50 g/mol
LogP3.59
Rot. Bonds13

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate (PubChem CID 136953593) has the molecular formula C25H28N5O9P and a molecular weight of 573.50 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
PubChem CID136953593
Molecular FormulaC25H28N5O9P
Molecular Weight573.50 g/mol
Exact Mass573.16
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C
InChIInChI=1S/C25H28N5O9P/c1-17-8-9-19(12-20(17)34-2)39-25(32)36-15-38-40(33,37-13-18-6-4-3-5-7-18)16-35-11-10-30-14-27-21-22(30)28-24(26)29-23(21)31/h3-9,12,14H,10-11,13,15-16H2,1-2H3,(H3,26,28,29,31)
InChIKeyCDBSBRKDRRVJLP-UHFFFAOYSA-N
XLogP3.59
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 53.59
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': '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-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate (CID 136953593) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate is COc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The InChIKey is CDBSBRKDRRVJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N5O9P/c1-17-8-9-19(12-20(17)34-2)39-25(32)36-15-38-40(33,37-13-18-6-4-3-5-7-18)16-35-11-10-30-14-27-21-22(30)28-24(26)29-23(21)31/h3-9,12,14H,10-11,13,15-16H2,1-2H3,(H3,26,28,29,31).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate has a molecular weight of 573.50 g/mol, XLogP of 3.59, 13 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-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate is sourced from PubChem (CID 136953593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).