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

C26H29ClN5O9P — CID 137300754

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(Cl)c2)ccc1C
InChIInChI=1S/C26H29ClN5O9P/c1-16-4-6-18(10-20(16)27)12-39-42(35,40-14-38-26(34)41-19-7-5-17(2)21(11-19)36-3)15-37-9-8-32-13-29-22-23(32)30-25(28)31-24(22)33/h4-7,10-11,13H,8-9,12,14-15H2,1-3H3,(H3,28,30,31,33)
InChIKeyXVRQRROUFZVDLL-UHFFFAOYSA-N
MW621.97 g/mol
LogP4.55
Rot. Bonds13

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate (PubChem CID 137300754) has the molecular formula C26H29ClN5O9P and a molecular weight of 621.97 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
PubChem CID137300754
Molecular FormulaC26H29ClN5O9P
Molecular Weight621.97 g/mol
Exact Mass621.14
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(Cl)c2)ccc1C
InChIInChI=1S/C26H29ClN5O9P/c1-16-4-6-18(10-20(16)27)12-39-42(35,40-14-38-26(34)41-19-7-5-17(2)21(11-19)36-3)15-37-9-8-32-13-29-22-23(32)30-25(28)31-24(22)33/h4-7,10-11,13H,8-9,12,14-15H2,1-3H3,(H3,28,30,31,33)
InChIKeyXVRQRROUFZVDLL-UHFFFAOYSA-N
XLogP4.55
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.97
LogP ≤ 54.55
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-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate (CID 137300754) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-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-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate is COc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(Cl)c2)ccc1C.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The InChIKey is XVRQRROUFZVDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN5O9P/c1-16-4-6-18(10-20(16)27)12-39-42(35,40-14-38-26(34)41-19-7-5-17(2)21(11-19)36-3)15-37-9-8-32-13-29-22-23(32)30-25(28)31-24(22)33/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-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate has a molecular weight of 621.97 g/mol, XLogP of 4.55, 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-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate is sourced from PubChem (CID 137300754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).