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

C25H28F2N5O7P — CID 136953635

IUPAC2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)=C(C2CCC(F)(F)C2)O1
InChIInChI=1S/C25H28F2N5O7P/c1-16-38-19(21(39-16)18-7-8-25(26,27)11-18)13-37-40(34,36-12-17-5-3-2-4-6-17)15-35-10-9-32-14-29-20-22(32)30-24(28)31-23(20)33/h2-6,14,18H,1,7-13,15H2,(H3,28,30,31,33)
InChIKeyYXJUJZIGIZGMMU-UHFFFAOYSA-N
MW579.50 g/mol
LogP4.27
Rot. Bonds12

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

2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953635) has the molecular formula C25H28F2N5O7P and a molecular weight of 579.50 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953635
Molecular FormulaC25H28F2N5O7P
Molecular Weight579.50 g/mol
Exact Mass579.17
IUPAC Name2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)=C(C2CCC(F)(F)C2)O1
InChIInChI=1S/C25H28F2N5O7P/c1-16-38-19(21(39-16)18-7-8-25(26,27)11-18)13-37-40(34,36-12-17-5-3-2-4-6-17)15-35-10-9-32-14-29-20-22(32)30-24(28)31-23(20)33/h2-6,14,18H,1,7-13,15H2,(H3,28,30,31,33)
InChIKeyYXJUJZIGIZGMMU-UHFFFAOYSA-N
XLogP4.27
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.50
LogP ≤ 54.27
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-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953635) is 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)=C(C2CCC(F)(F)C2)O1.
What is the InChIKey of 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is YXJUJZIGIZGMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N5O7P/c1-16-38-19(21(39-16)18-7-8-25(26,27)11-18)13-37-40(34,36-12-17-5-3-2-4-6-17)15-35-10-9-32-14-29-20-22(32)30-24(28)31-23(20)33/h2-6,14,18H,1,7-13,15H2,(H3,28,30,31,33).
What are the key properties of 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 579.50 g/mol, XLogP of 4.27, 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-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).