2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C26H25BrN5O9P — CID 137014051

IUPAC2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(-c2oc(=O)oc2COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C26H25BrN5O9P/c1-36-19-7-5-17(6-8-19)22-20(40-26(34)41-22)13-39-42(35,38-12-16-3-2-4-18(27)11-16)15-37-10-9-32-14-29-21-23(32)30-25(28)31-24(21)33/h2-8,11,14H,9-10,12-13,15H2,1H3,(H3,28,30,31,33)
InChIKeyDKMGWHYKZXROAU-UHFFFAOYSA-N
MW662.39 g/mol
LogP4.29
Rot. Bonds13

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014051) has the molecular formula C26H25BrN5O9P and a molecular weight of 662.39 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID137014051
Molecular FormulaC26H25BrN5O9P
Molecular Weight662.39 g/mol
Exact Mass661.06
IUPAC Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(-c2oc(=O)oc2COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C26H25BrN5O9P/c1-36-19-7-5-17(6-8-19)22-20(40-26(34)41-22)13-39-42(35,38-12-16-3-2-4-18(27)11-16)15-37-10-9-32-14-29-21-23(32)30-25(28)31-24(21)33/h2-8,11,14H,9-10,12-13,15H2,1H3,(H3,28,30,31,33)
InChIKeyDKMGWHYKZXROAU-UHFFFAOYSA-N
XLogP4.29
TPSA186.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.39
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014051) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(-c2oc(=O)oc2COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.
What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is DKMGWHYKZXROAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN5O9P/c1-36-19-7-5-17(6-8-19)22-20(40-26(34)41-22)13-39-42(35,38-12-16-3-2-4-18(27)11-16)15-37-10-9-32-14-29-21-23(32)30-25(28)31-24(21)33/h2-8,11,14H,9-10,12-13,15H2,1H3,(H3,28,30,31,33).
What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 662.39 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).