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

C24H25BrF2N5O8P — CID 137014087

IUPAC2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCP(=O)(OCc2cccc(Br)c2)OCc2oc(=O)oc2C2CCC(F)(F)C2)c(=O)[nH]1
InChIInChI=1S/C24H25BrF2N5O8P/c25-16-3-1-2-14(8-16)10-37-41(35,13-36-7-6-32-12-29-18-20(32)30-22(28)31-21(18)33)38-11-17-19(40-23(34)39-17)15-4-5-24(26,27)9-15/h1-3,8,12,15H,4-7,9-11,13H2,(H3,28,30,31,33)
InChIKeyMDGALXPRYXXJDF-UHFFFAOYSA-N
MW660.37 g/mol
LogP4.51
Rot. Bonds12

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

2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014087) has the molecular formula C24H25BrF2N5O8P and a molecular weight of 660.37 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID137014087
Molecular FormulaC24H25BrF2N5O8P
Molecular Weight660.37 g/mol
Exact Mass659.06
IUPAC Name2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCP(=O)(OCc2cccc(Br)c2)OCc2oc(=O)oc2C2CCC(F)(F)C2)c(=O)[nH]1
InChIInChI=1S/C24H25BrF2N5O8P/c25-16-3-1-2-14(8-16)10-37-41(35,13-36-7-6-32-12-29-18-20(32)30-22(28)31-21(18)33)38-11-17-19(40-23(34)39-17)15-4-5-24(26,27)9-15/h1-3,8,12,15H,4-7,9-11,13H2,(H3,28,30,31,33)
InChIKeyMDGALXPRYXXJDF-UHFFFAOYSA-N
XLogP4.51
TPSA177.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-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-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014087) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-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-(3,3-difluorocyclopentyl)-2-oxo-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-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCP(=O)(OCc2cccc(Br)c2)OCc2oc(=O)oc2C2CCC(F)(F)C2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is MDGALXPRYXXJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrF2N5O8P/c25-16-3-1-2-14(8-16)10-37-41(35,13-36-7-6-32-12-29-18-20(32)30-22(28)31-21(18)33)38-11-17-19(40-23(34)39-17)15-4-5-24(26,27)9-15/h1-3,8,12,15H,4-7,9-11,13H2,(H3,28,30,31,33).
What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 660.37 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).