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

C26H25FN5O7P — CID 136953640

IUPAC2-amino-9-[2-[[[5-(4-fluorophenyl)-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)cc2)O1
InChIInChI=1S/C26H25FN5O7P/c1-17-38-21(23(39-17)19-7-9-20(27)10-8-19)14-37-40(34,36-13-18-5-3-2-4-6-18)16-35-12-11-32-15-29-22-24(32)30-26(28)31-25(22)33/h2-10,15H,1,11-14,16H2,(H3,28,30,31,33)
InChIKeyBNCCGFBWAQUMNV-UHFFFAOYSA-N
MW569.49 g/mol
LogP4.13
Rot. Bonds12

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

2-amino-9-[2-[[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953640) has the molecular formula C26H25FN5O7P and a molecular weight of 569.49 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953640
Molecular FormulaC26H25FN5O7P
Molecular Weight569.49 g/mol
Exact Mass569.15
IUPAC Name2-amino-9-[2-[[[5-(4-fluorophenyl)-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)cc2)O1
InChIInChI=1S/C26H25FN5O7P/c1-17-38-21(23(39-17)19-7-9-20(27)10-8-19)14-37-40(34,36-13-18-5-3-2-4-6-18)16-35-12-11-32-15-29-22-24(32)30-26(28)31-25(22)33/h2-10,15H,1,11-14,16H2,(H3,28,30,31,33)
InChIKeyBNCCGFBWAQUMNV-UHFFFAOYSA-N
XLogP4.13
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 54.13
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-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953640) is 2-amino-9-[2-[[[5-(4-fluorophenyl)-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-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[[5-(4-fluorophenyl)-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)cc2)O1.
What is the InChIKey of 2-amino-9-[2-[[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is BNCCGFBWAQUMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN5O7P/c1-17-38-21(23(39-17)19-7-9-20(27)10-8-19)14-37-40(34,36-13-18-5-3-2-4-6-18)16-35-12-11-32-15-29-22-24(32)30-26(28)31-25(22)33/h2-10,15H,1,11-14,16H2,(H3,28,30,31,33).
What are the key properties of 2-amino-9-[2-[[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 569.49 g/mol, XLogP of 4.13, 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-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).