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

C106H120F6N20O28P4 — CID 157051556

IUPAC2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)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)OCc2ccc(C)c(F)c2)=C(C2CCC(F)(F)C2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(C2CCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(C2CCCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(c2ccccc2)O1
InChIInChI=1S/C27H33FN5O7P.C27H27FN5O7P.C26H29F3N5O7P.C26H31FN5O7P/c2*1-17-8-9-19(12-21(17)28)13-37-41(35,38-14-22-24(40-18(2)39-22)20-6-4-3-5-7-20)16-36-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34;1-15-3-4-17(9-19(15)27)11-38-42(36,14-37-8-7-34-13-31-21-23(34)32-25(30)33-24(21)35)39-12-20-22(41-16(2)40-20)18-5-6-26(28,29)10-18;1-16-7-8-18(11-20(16)27)12-36-40(34,37-13-21-23(39-17(2)38-21)19-5-3-4-6-19)15-35-10-9-32-14-29-22-24(32)30-26(28)31-25(22)33/h8-9,12,15,20H,2-7,10-11,13-14,16H2,1H3,(H3,29,31,32,34);3-9,12,15H,2,10-11,13-14,16H2,1H3,(H3,29,31,32,34);3-4,9,13,18H,2,5-8,10-12,14H2,1H3,(H3,30,32,33,35);7-8,11,14,19H,2-6,9-10,12-13,15H2,1H3,(H3,28,30,31,33)
InChIKeyAAGPTEGTYBBFMZ-UHFFFAOYSA-N
MW2360.12 g/mol
LogP18.48
Rot. Bonds48

About 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 157051556) has the molecular formula C106H120F6N20O28P4 and a molecular weight of 2360.12 g/mol. Its IUPAC name is 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID157051556
Molecular FormulaC106H120F6N20O28P4
Molecular Weight2360.12 g/mol
Exact Mass2358.74
IUPAC Name2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)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)OCc2ccc(C)c(F)c2)=C(C2CCC(F)(F)C2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(C2CCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(C2CCCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(c2ccccc2)O1
InChIInChI=1S/C27H33FN5O7P.C27H27FN5O7P.C26H29F3N5O7P.C26H31FN5O7P/c2*1-17-8-9-19(12-21(17)28)13-37-41(35,38-14-22-24(40-18(2)39-22)20-6-4-3-5-7-20)16-36-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34;1-15-3-4-17(9-19(15)27)11-38-42(36,14-37-8-7-34-13-31-21-23(34)32-25(30)33-24(21)35)39-12-20-22(41-16(2)40-20)18-5-6-26(28,29)10-18;1-16-7-8-18(11-20(16)27)12-36-40(34,37-13-21-23(39-17(2)38-21)19-5-3-4-6-19)15-35-10-9-32-14-29-22-24(32)30-26(28)31-25(22)33/h8-9,12,15,20H,2-7,10-11,13-14,16H2,1H3,(H3,29,31,32,34);3-9,12,15H,2,10-11,13-14,16H2,1H3,(H3,29,31,32,34);3-4,9,13,18H,2,5-8,10-12,14H2,1H3,(H3,30,32,33,35);7-8,11,14,19H,2-6,9-10,12-13,15H2,1H3,(H3,28,30,31,33)
InChIKeyAAGPTEGTYBBFMZ-UHFFFAOYSA-N
XLogP18.48
TPSA611.24 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds48
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002360.12
LogP ≤ 518.48
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-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 157051556) is 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)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)OCc2ccc(C)c(F)c2)=C(C2CCC(F)(F)C2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(C2CCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)=C(C2CCCCC2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(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-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is AAGPTEGTYBBFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN5O7P.C27H27FN5O7P.C26H29F3N5O7P.C26H31FN5O7P/c2*1-17-8-9-19(12-21(17)28)13-37-41(35,38-14-22-24(40-18(2)39-22)20-6-4-3-5-7-20)16-36-11-10-33-15-30-23-25(33)31-27(29)32-26(23)34;1-15-3-4-17(9-19(15)27)11-38-42(36,14-37-8-7-34-13-31-21-23(34)32-25(30)33-24(21)35)39-12-20-22(41-16(2)40-20)18-5-6-26(28,29)10-18;1-16-7-8-18(11-20(16)27)12-36-40(34,37-13-21-23(39-17(2)38-21)19-5-3-4-6-19)15-35-10-9-32-14-29-22-24(32)30-26(28)31-25(22)33/h8-9,12,15,20H,2-7,10-11,13-14,16H2,1H3,(H3,29,31,32,34);3-9,12,15H,2,10-11,13-14,16H2,1H3,(H3,29,31,32,34);3-4,9,13,18H,2,5-8,10-12,14H2,1H3,(H3,30,32,33,35);7-8,11,14,19H,2-6,9-10,12-13,15H2,1H3,(H3,28,30,31,33).
What are the key properties of 2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2360.12 g/mol, XLogP of 18.48, 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-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-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-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 157051556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).