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

C91H108N20O29P4 — CID 159110508

IUPAC2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(C)=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)O1.C=C1OC(CO)=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)=C(C2CCCC2)O1.C=C1OC=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)O1
InChIInChI=1S/C26H32N5O7P.C22H26N5O8P.C22H26N5O7P.C21H24N5O7P/c1-17-7-9-19(10-8-17)13-35-39(33,36-14-21-23(38-18(2)37-21)20-5-3-4-6-20)16-34-12-11-31-15-28-22-24(31)29-26(27)30-25(22)32;1-14-3-5-16(6-4-14)10-32-36(30,33-11-18-17(9-28)34-15(2)35-18)13-31-8-7-27-12-24-19-20(27)25-22(23)26-21(19)29;1-14-4-6-17(7-5-14)10-31-35(29,32-11-18-15(2)33-16(3)34-18)13-30-9-8-27-12-24-19-20(27)25-22(23)26-21(19)28;1-14-3-5-16(6-4-14)9-31-34(28,32-11-17-10-30-15(2)33-17)13-29-8-7-26-12-23-18-19(26)24-21(22)25-20(18)27/h7-10,15,20H,2-6,11-14,16H2,1H3,(H3,27,29,30,32);3-6,12,28H,2,7-11,13H2,1H3,(H3,23,25,26,29);4-7,12H,3,8-11,13H2,1-2H3,(H3,23,25,26,28);3-6,10,12H,2,7-9,11,13H2,1H3,(H3,22,24,25,27)
InChIKeyKEKQWDAWAWSNBA-UHFFFAOYSA-N
MW2069.87 g/mol
LogP12.39
Rot. Bonds46

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

2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 159110508) has the molecular formula C91H108N20O29P4 and a molecular weight of 2069.87 g/mol. Its IUPAC name is 2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-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-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID159110508
Molecular FormulaC91H108N20O29P4
Molecular Weight2069.87 g/mol
Exact Mass2068.65
IUPAC Name2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESC=C1OC(C)=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)O1.C=C1OC(CO)=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)=C(C2CCCC2)O1.C=C1OC=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)O1
InChIInChI=1S/C26H32N5O7P.C22H26N5O8P.C22H26N5O7P.C21H24N5O7P/c1-17-7-9-19(10-8-17)13-35-39(33,36-14-21-23(38-18(2)37-21)20-5-3-4-6-20)16-34-12-11-31-15-28-22-24(31)29-26(27)30-25(22)32;1-14-3-5-16(6-4-14)10-32-36(30,33-11-18-17(9-28)34-15(2)35-18)13-31-8-7-27-12-24-19-20(27)25-22(23)26-21(19)29;1-14-4-6-17(7-5-14)10-31-35(29,32-11-18-15(2)33-16(3)34-18)13-30-9-8-27-12-24-19-20(27)25-22(23)26-21(19)28;1-14-3-5-16(6-4-14)9-31-34(28,32-11-17-10-30-15(2)33-17)13-29-8-7-26-12-23-18-19(26)24-21(22)25-20(18)27/h7-10,15,20H,2-6,11-14,16H2,1H3,(H3,27,29,30,32);3-6,12,28H,2,7-11,13H2,1H3,(H3,23,25,26,29);4-7,12H,3,8-11,13H2,1-2H3,(H3,23,25,26,28);3-6,10,12H,2,7-9,11,13H2,1H3,(H3,22,24,25,27)
InChIKeyKEKQWDAWAWSNBA-UHFFFAOYSA-N
XLogP12.39
TPSA631.47 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds46
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002069.87
LogP ≤ 512.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

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-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)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-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-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-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 159110508) is 2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-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-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-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-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is C=C1OC(C)=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)O1.C=C1OC(CO)=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)O1.C=C1OC(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)=C(C2CCCC2)O1.C=C1OC=C(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)O1.
What is the InChIKey of 2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is KEKQWDAWAWSNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N5O7P.C22H26N5O8P.C22H26N5O7P.C21H24N5O7P/c1-17-7-9-19(10-8-17)13-35-39(33,36-14-21-23(38-18(2)37-21)20-5-3-4-6-20)16-34-12-11-31-15-28-22-24(31)29-26(27)30-25(22)32;1-14-3-5-16(6-4-14)10-32-36(30,33-11-18-17(9-28)34-15(2)35-18)13-31-8-7-27-12-24-19-20(27)25-22(23)26-21(19)29;1-14-4-6-17(7-5-14)10-31-35(29,32-11-18-15(2)33-16(3)34-18)13-30-9-8-27-12-24-19-20(27)25-22(23)26-21(19)28;1-14-3-5-16(6-4-14)9-31-34(28,32-11-17-10-30-15(2)33-17)13-29-8-7-26-12-23-18-19(26)24-21(22)25-20(18)27/h7-10,15,20H,2-6,11-14,16H2,1H3,(H3,27,29,30,32);3-6,12,28H,2,7-11,13H2,1H3,(H3,23,25,26,29);4-7,12H,3,8-11,13H2,1-2H3,(H3,23,25,26,28);3-6,10,12H,2,7-9,11,13H2,1H3,(H3,22,24,25,27).
What are the key properties of 2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2069.87 g/mol, XLogP of 12.39, 46 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(hydroxymethyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 159110508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).