2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate

C75H108ClN23O21P4 — CID 160738346

IUPAC2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate
SMILESCC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(C)OCC.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N(C)CCCCCl)o1.Cc1cccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)c1
InChIInChI=1S/C19H28ClN6O5P.C19H34N7O6P.C19H24N5O5P.C18H22N5O5P/c1-14-5-6-15(31-14)11-30-32(28,25(2)8-4-3-7-20)13-29-10-9-26-12-22-16-17(26)23-19(21)24-18(16)27;1-6-31-14(5)12(3)24-33(29,25-13(4)18(28)32-7-2)11-30-9-8-26-10-21-15-16(26)22-19(20)23-17(15)27;1-19(2,3)13-6-4-5-12-9-28-30(26,29-15(12)13)11-27-8-7-24-10-21-14-16(24)22-18(20)23-17(14)25;1-12-3-2-4-13(9-12)14-5-7-27-29(25,28-14)11-26-8-6-23-10-20-15-16(23)21-18(19)22-17(15)24/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,21,23,24,27);10,12-14H,6-9,11H2,1-5H3,(H2,24,25,29)(H3,20,22,23,27);4-6,10H,7-9,11H2,1-3H3,(H3,20,22,23,25);2-4,9-10,14H,5-8,11H2,1H3,(H3,19,21,22,24)
InChIKeyRVFZJPHZGZOSNG-UHFFFAOYSA-N
MW1827.18 g/mol
LogP8.88
Rot. Bonds38

About 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate

2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate (PubChem CID 160738346) has the molecular formula C75H108ClN23O21P4 and a molecular weight of 1827.18 g/mol. Its IUPAC name is 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate
PubChem CID160738346
Molecular FormulaC75H108ClN23O21P4
Molecular Weight1827.18 g/mol
Exact Mass1825.67
IUPAC Name2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate
SMILESCC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(C)OCC.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N(C)CCCCCl)o1.Cc1cccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)c1
InChIInChI=1S/C19H28ClN6O5P.C19H34N7O6P.C19H24N5O5P.C18H22N5O5P/c1-14-5-6-15(31-14)11-30-32(28,25(2)8-4-3-7-20)13-29-10-9-26-12-22-16-17(26)23-19(21)24-18(16)27;1-6-31-14(5)12(3)24-33(29,25-13(4)18(28)32-7-2)11-30-9-8-26-10-21-15-16(26)22-19(20)23-17(15)27;1-19(2,3)13-6-4-5-12-9-28-30(26,29-15(12)13)11-27-8-7-24-10-21-14-16(24)22-18(20)23-17(14)25;1-12-3-2-4-13(9-12)14-5-7-27-29(25,28-14)11-26-8-6-23-10-20-15-16(23)21-18(19)22-17(15)24/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,21,23,24,27);10,12-14H,6-9,11H2,1-5H3,(H2,24,25,29)(H3,20,22,23,27);4-6,10H,7-9,11H2,1-3H3,(H3,20,22,23,25);2-4,9-10,14H,5-8,11H2,1H3,(H3,19,21,22,24)
InChIKeyRVFZJPHZGZOSNG-UHFFFAOYSA-N
XLogP8.88
TPSA585.68 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds38
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001827.18
LogP ≤ 58.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate?
The IUPAC name of 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate (CID 160738346) is 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate.
What is the SMILES notation for 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate?
The canonical SMILES for 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate is CC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(C)OCC.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N(C)CCCCCl)o1.Cc1cccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)c1.
What is the InChIKey of 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate?
The InChIKey is RVFZJPHZGZOSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN6O5P.C19H34N7O6P.C19H24N5O5P.C18H22N5O5P/c1-14-5-6-15(31-14)11-30-32(28,25(2)8-4-3-7-20)13-29-10-9-26-12-22-16-17(26)23-19(21)24-18(16)27;1-6-31-14(5)12(3)24-33(29,25-13(4)18(28)32-7-2)11-30-9-8-26-10-21-15-16(26)22-19(20)23-17(15)27;1-19(2,3)13-6-4-5-12-9-28-30(26,29-15(12)13)11-27-8-7-24-10-21-14-16(24)22-18(20)23-17(14)25;1-12-3-2-4-13(9-12)14-5-7-27-29(25,28-14)11-26-8-6-23-10-20-15-16(23)21-18(19)22-17(15)24/h5-6,12H,3-4,7-11,13H2,1-2H3,(H3,21,23,24,27);10,12-14H,6-9,11H2,1-5H3,(H2,24,25,29)(H3,20,22,23,27);4-6,10H,7-9,11H2,1-3H3,(H3,20,22,23,25);2-4,9-10,14H,5-8,11H2,1H3,(H3,19,21,22,24).
What are the key properties of 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate?
2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate has a molecular weight of 1827.18 g/mol, XLogP of 8.88, 38 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[(8-tert-butyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-ethoxybutan-2-ylamino)phosphoryl]amino]propanoate is sourced from PubChem (CID 160738346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).