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

C25H27BrN5O9P — CID 136953624

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)ccc1C
InChIInChI=1S/C25H27BrN5O9P/c1-16-6-7-19(11-20(16)35-2)40-25(33)37-14-39-41(34,38-12-17-4-3-5-18(26)10-17)15-36-9-8-31-13-28-21-22(31)29-24(27)30-23(21)32/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H3,27,29,30,32)
InChIKeyCRVWCQUPEVJPBR-UHFFFAOYSA-N
MW652.40 g/mol
LogP4.36
Rot. Bonds13

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate (PubChem CID 136953624) has the molecular formula C25H27BrN5O9P and a molecular weight of 652.40 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
PubChem CID136953624
Molecular FormulaC25H27BrN5O9P
Molecular Weight652.40 g/mol
Exact Mass651.07
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)ccc1C
InChIInChI=1S/C25H27BrN5O9P/c1-16-6-7-19(11-20(16)35-2)40-25(33)37-14-39-41(34,38-12-17-4-3-5-18(26)10-17)15-36-9-8-31-13-28-21-22(31)29-24(27)30-23(21)32/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H3,27,29,30,32)
InChIKeyCRVWCQUPEVJPBR-UHFFFAOYSA-N
XLogP4.36
TPSA179.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.40
LogP ≤ 54.36
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-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate (CID 136953624) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)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-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate is COc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)ccc1C.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
The InChIKey is CRVWCQUPEVJPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN5O9P/c1-16-6-7-19(11-20(16)35-2)40-25(33)37-14-39-41(34,38-12-17-4-3-5-18(26)10-17)15-36-9-8-31-13-28-21-22(31)29-24(27)30-23(21)32/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H3,27,29,30,32).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate has a molecular weight of 652.40 g/mol, XLogP of 4.36, 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-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate is sourced from PubChem (CID 136953624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).