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

C27H26ClFN5O7P — CID 136953695

IUPAC2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(c2ccc(Cl)cc2)O1
InChIInChI=1S/C27H26ClFN5O7P/c1-16-3-4-18(11-21(16)29)12-38-42(36,15-37-10-9-34-14-31-23-25(34)32-27(30)33-26(23)35)39-13-22-24(41-17(2)40-22)19-5-7-20(28)8-6-19/h3-8,11,14H,2,9-10,12-13,15H2,1H3,(H3,30,32,33,35)
InChIKeyUGBZTGBUUDMIED-UHFFFAOYSA-N
MW617.96 g/mol
LogP5.09
Rot. Bonds12

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

2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953695) has the molecular formula C27H26ClFN5O7P and a molecular weight of 617.96 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953695
Molecular FormulaC27H26ClFN5O7P
Molecular Weight617.96 g/mol
Exact Mass617.12
IUPAC Name2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(c2ccc(Cl)cc2)O1
InChIInChI=1S/C27H26ClFN5O7P/c1-16-3-4-18(11-21(16)29)12-38-42(36,15-37-10-9-34-14-31-23-25(34)32-27(30)33-26(23)35)39-13-22-24(41-17(2)40-22)19-5-7-20(28)8-6-19/h3-8,11,14H,2,9-10,12-13,15H2,1H3,(H3,30,32,33,35)
InChIKeyUGBZTGBUUDMIED-UHFFFAOYSA-N
XLogP5.09
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.96
LogP ≤ 55.09
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-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953695) is 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(c2ccc(Cl)cc2)O1.
What is the InChIKey of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is UGBZTGBUUDMIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN5O7P/c1-16-3-4-18(11-21(16)29)12-38-42(36,15-37-10-9-34-14-31-23-25(34)32-27(30)33-26(23)35)39-13-22-24(41-17(2)40-22)19-5-7-20(28)8-6-19/h3-8,11,14H,2,9-10,12-13,15H2,1H3,(H3,30,32,33,35).
What are the key properties of 2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 617.96 g/mol, XLogP of 5.09, 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-[[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).