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

C25H27ClF2N5O7P — CID 136953668

IUPAC2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-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(Cl)c2)=C(C2CCC(F)(F)C2)O1
InChIInChI=1S/C25H27ClF2N5O7P/c1-15-39-19(21(40-15)17-5-6-25(27,28)10-17)12-38-41(35,37-11-16-3-2-4-18(26)9-16)14-36-8-7-33-13-30-20-22(33)31-24(29)32-23(20)34/h2-4,9,13,17H,1,5-8,10-12,14H2,(H3,29,31,32,34)
InChIKeyXWAKLQNCUICVPC-UHFFFAOYSA-N
MW613.94 g/mol
LogP4.92
Rot. Bonds12

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

2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953668) has the molecular formula C25H27ClF2N5O7P and a molecular weight of 613.94 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953668
Molecular FormulaC25H27ClF2N5O7P
Molecular Weight613.94 g/mol
Exact Mass613.13
IUPAC Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-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(Cl)c2)=C(C2CCC(F)(F)C2)O1
InChIInChI=1S/C25H27ClF2N5O7P/c1-15-39-19(21(40-15)17-5-6-25(27,28)10-17)12-38-41(35,37-11-16-3-2-4-18(26)9-16)14-36-8-7-33-13-30-20-22(33)31-24(29)32-23(20)34/h2-4,9,13,17H,1,5-8,10-12,14H2,(H3,29,31,32,34)
InChIKeyXWAKLQNCUICVPC-UHFFFAOYSA-N
XLogP4.92
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.94
LogP ≤ 54.92
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-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953668) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-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-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-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(Cl)c2)=C(C2CCC(F)(F)C2)O1.
What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is XWAKLQNCUICVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N5O7P/c1-15-39-19(21(40-15)17-5-6-25(27,28)10-17)12-38-41(35,37-11-16-3-2-4-18(26)9-16)14-36-8-7-33-13-30-20-22(33)31-24(29)32-23(20)34/h2-4,9,13,17H,1,5-8,10-12,14H2,(H3,29,31,32,34).
What are the key properties of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 613.94 g/mol, XLogP of 4.92, 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-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).