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

C26H30N5O9P — CID 136953603

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C
InChIInChI=1S/C26H30N5O9P/c1-17-4-7-19(8-5-17)13-38-41(34,39-15-37-26(33)40-20-9-6-18(2)21(12-20)35-3)16-36-11-10-31-14-28-22-23(31)29-25(27)30-24(22)32/h4-9,12,14H,10-11,13,15-16H2,1-3H3,(H3,27,29,30,32)
InChIKeyGBYRKRCMGQKJQI-UHFFFAOYSA-N
MW587.53 g/mol
LogP3.90
Rot. Bonds13

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate (PubChem CID 136953603) has the molecular formula C26H30N5O9P and a molecular weight of 587.53 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
PubChem CID136953603
Molecular FormulaC26H30N5O9P
Molecular Weight587.53 g/mol
Exact Mass587.18
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C
InChIInChI=1S/C26H30N5O9P/c1-17-4-7-19(8-5-17)13-38-41(34,39-15-37-26(33)40-20-9-6-18(2)21(12-20)35-3)16-36-11-10-31-14-28-22-23(31)29-25(27)30-24(22)32/h4-9,12,14H,10-11,13,15-16H2,1-3H3,(H3,27,29,30,32)
InChIKeyGBYRKRCMGQKJQI-UHFFFAOYSA-N
XLogP3.90
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 53.90
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-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate (CID 136953603) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate is COc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The InChIKey is GBYRKRCMGQKJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N5O9P/c1-17-4-7-19(8-5-17)13-38-41(34,39-15-37-26(33)40-20-9-6-18(2)21(12-20)35-3)16-36-11-10-31-14-28-22-23(31)29-25(27)30-24(22)32/h4-9,12,14H,10-11,13,15-16H2,1-3H3,(H3,27,29,30,32).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate has a molecular weight of 587.53 g/mol, XLogP of 3.90, 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-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate is sourced from PubChem (CID 136953603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).