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

C102H112F6N20O28P4 — CID 158277163

IUPAC2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(C2CCC(F)(F)C2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(C2CCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(C2CCCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccccc2)O1
InChIInChI=1S/C26H31FN5O7P.C26H25FN5O7P.C25H27F3N5O7P.C25H29FN5O7P/c2*1-17-38-21(23(39-17)19-7-3-2-4-8-19)14-37-40(34,36-13-18-6-5-9-20(27)12-18)16-35-11-10-32-15-29-22-24(32)30-26(28)31-25(22)33;1-15-39-19(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;1-16-37-20(22(38-16)18-6-2-3-7-18)13-36-39(33,35-12-17-5-4-8-19(26)11-17)15-34-10-9-31-14-28-21-23(31)29-25(27)30-24(21)32/h5-6,9,12,15,19H,1-4,7-8,10-11,13-14,16H2,(H3,28,30,31,33);2-9,12,15H,1,10-11,13-14,16H2,(H3,28,30,31,33);2-4,9,13,17H,1,5-8,10-12,14H2,(H3,29,31,32,34);4-5,8,11,14,18H,1-3,6-7,9-10,12-13,15H2,(H3,27,29,30,32)
InChIKeyGJTCCOVOMXBSNN-UHFFFAOYSA-N
MW2304.01 g/mol
LogP17.25
Rot. Bonds48

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

2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 158277163) has the molecular formula C102H112F6N20O28P4 and a molecular weight of 2304.01 g/mol. Its IUPAC name is 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID158277163
Molecular FormulaC102H112F6N20O28P4
Molecular Weight2304.01 g/mol
Exact Mass2302.68
IUPAC Name2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(C2CCC(F)(F)C2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(C2CCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(C2CCCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccccc2)O1
InChIInChI=1S/C26H31FN5O7P.C26H25FN5O7P.C25H27F3N5O7P.C25H29FN5O7P/c2*1-17-38-21(23(39-17)19-7-3-2-4-8-19)14-37-40(34,36-13-18-6-5-9-20(27)12-18)16-35-11-10-32-15-29-22-24(32)30-26(28)31-25(22)33;1-15-39-19(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;1-16-37-20(22(38-16)18-6-2-3-7-18)13-36-39(33,35-12-17-5-4-8-19(26)11-17)15-34-10-9-31-14-28-21-23(31)29-25(27)30-24(21)32/h5-6,9,12,15,19H,1-4,7-8,10-11,13-14,16H2,(H3,28,30,31,33);2-9,12,15H,1,10-11,13-14,16H2,(H3,28,30,31,33);2-4,9,13,17H,1,5-8,10-12,14H2,(H3,29,31,32,34);4-5,8,11,14,18H,1-3,6-7,9-10,12-13,15H2,(H3,27,29,30,32)
InChIKeyGJTCCOVOMXBSNN-UHFFFAOYSA-N
XLogP17.25
TPSA611.24 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds48
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002304.01
LogP ≤ 517.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-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-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 158277163) is 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-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(F)c2)=C(C2CCC(F)(F)C2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(C2CCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(C2CCCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)=C(c2ccccc2)O1.
What is the InChIKey of 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is GJTCCOVOMXBSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN5O7P.C26H25FN5O7P.C25H27F3N5O7P.C25H29FN5O7P/c2*1-17-38-21(23(39-17)19-7-3-2-4-8-19)14-37-40(34,36-13-18-6-5-9-20(27)12-18)16-35-11-10-32-15-29-22-24(32)30-26(28)31-25(22)33;1-15-39-19(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;1-16-37-20(22(38-16)18-6-2-3-7-18)13-36-39(33,35-12-17-5-4-8-19(26)11-17)15-34-10-9-31-14-28-21-23(31)29-25(27)30-24(21)32/h5-6,9,12,15,19H,1-4,7-8,10-11,13-14,16H2,(H3,28,30,31,33);2-9,12,15H,1,10-11,13-14,16H2,(H3,28,30,31,33);2-4,9,13,17H,1,5-8,10-12,14H2,(H3,29,31,32,34);4-5,8,11,14,18H,1-3,6-7,9-10,12-13,15H2,(H3,27,29,30,32).
What are the key properties of 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2304.01 g/mol, XLogP of 17.25, 48 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 158277163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).