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

C26H30F2N5O7P — CID 136953651

IUPAC2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)=C(C2CCC(F)(F)C2)O1
InChIInChI=1S/C26H30F2N5O7P/c1-16-3-5-18(6-4-16)12-37-41(35,15-36-10-9-33-14-30-21-23(33)31-25(29)32-24(21)34)38-13-20-22(40-17(2)39-20)19-7-8-26(27,28)11-19/h3-6,14,19H,2,7-13,15H2,1H3,(H3,29,31,32,34)
InChIKeyCZQUTODBEKQBON-UHFFFAOYSA-N
MW593.52 g/mol
LogP4.58
Rot. Bonds12

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

2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953651) has the molecular formula C26H30F2N5O7P and a molecular weight of 593.52 g/mol. Its IUPAC name is 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]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-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953651
Molecular FormulaC26H30F2N5O7P
Molecular Weight593.52 g/mol
Exact Mass593.19
IUPAC Name2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)=C(C2CCC(F)(F)C2)O1
InChIInChI=1S/C26H30F2N5O7P/c1-16-3-5-18(6-4-16)12-37-41(35,15-36-10-9-33-14-30-21-23(33)31-25(29)32-24(21)34)38-13-20-22(40-17(2)39-20)19-7-8-26(27,28)11-19/h3-6,14,19H,2,7-13,15H2,1H3,(H3,29,31,32,34)
InChIKeyCZQUTODBEKQBON-UHFFFAOYSA-N
XLogP4.58
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.52
LogP ≤ 54.58
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-[(4-methylphenyl)methoxy]phosphoryl]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-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953651) is 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]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-[(4-methylphenyl)methoxy]phosphoryl]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-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)=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-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is CZQUTODBEKQBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N5O7P/c1-16-3-5-18(6-4-16)12-37-41(35,15-36-10-9-33-14-30-21-23(33)31-25(29)32-24(21)34)38-13-20-22(40-17(2)39-20)19-7-8-26(27,28)11-19/h3-6,14,19H,2,7-13,15H2,1H3,(H3,29,31,32,34).
What are the key properties of 2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 593.52 g/mol, XLogP of 4.58, 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-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).