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

C27H26BrFN5O7P — CID 136953683

IUPAC2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)=C(c2ccc(C)c(F)c2)O1
InChIInChI=1S/C27H26BrFN5O7P/c1-16-6-7-19(11-21(16)29)24-22(40-17(2)41-24)13-39-42(36,38-12-18-4-3-5-20(28)10-18)15-37-9-8-34-14-31-23-25(34)32-27(30)33-26(23)35/h3-7,10-11,14H,2,8-9,12-13,15H2,1H3,(H3,30,32,33,35)
InChIKeyCCMFWLVQEVGDCC-UHFFFAOYSA-N
MW662.41 g/mol
LogP5.20
Rot. Bonds12

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

2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953683) has the molecular formula C27H26BrFN5O7P and a molecular weight of 662.41 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953683
Molecular FormulaC27H26BrFN5O7P
Molecular Weight662.41 g/mol
Exact Mass661.07
IUPAC Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)=C(c2ccc(C)c(F)c2)O1
InChIInChI=1S/C27H26BrFN5O7P/c1-16-6-7-19(11-21(16)29)24-22(40-17(2)41-24)13-39-42(36,38-12-18-4-3-5-20(28)10-18)15-37-9-8-34-14-31-23-25(34)32-27(30)33-26(23)35/h3-7,10-11,14H,2,8-9,12-13,15H2,1H3,(H3,30,32,33,35)
InChIKeyCCMFWLVQEVGDCC-UHFFFAOYSA-N
XLogP5.20
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.41
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-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-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953683) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-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-(3-fluoro-4-methylphenyl)-2-methylidene-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-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)=C(c2ccc(C)c(F)c2)O1.
What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is CCMFWLVQEVGDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN5O7P/c1-16-6-7-19(11-21(16)29)24-22(40-17(2)41-24)13-39-42(36,38-12-18-4-3-5-20(28)10-18)15-37-9-8-34-14-31-23-25(34)32-27(30)33-26(23)35/h3-7,10-11,14H,2,8-9,12-13,15H2,1H3,(H3,30,32,33,35).
What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 662.41 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).