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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate

C114H164ClN37O37P6 — CID 161172153

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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 161172153) has the molecular formula C114H164ClN37O37P6 and a molecular weight of 2866.08 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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 161172153
• Molecular Formula: C114H164ClN37O37P6
• Molecular Weight: 2866.08 g/mol
• Exact Mass: 2864.02
• IUPAC Name: 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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.CCCCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(=O)OCCCC.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(=O)OCC.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CN(CCCCCl)P(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc([N+](=O)[O-])o1.Cc1cccc(C2CCOP(=O)(COCCn3cnc4c(=O)[nH]c(N)nc43)O2)c1
• InChI: InChI=1S/C22H38N7O7P.C19H25N6O6P.C19H24N5O5P.C18H25ClN7O7P.C18H30N7O7P.C18H22N5O5P/c1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30;1-3-30-18(27)13(2)24-32(28,31-14-7-5-4-6-8-14)12-29-10-9-25-11-21-15-16(25)22-19(20)23-17(15)26;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;1-24(7-3-2-6-19)34(30,32-10-13-4-5-14(33-13)26(28)29)12-31-9-8-25-11-21-15-16(25)22-18(20)23-17(15)27;1-5-31-16(27)11(3)23-33(29,24-12(4)17(28)32-6-2)10-30-8-7-25-9-20-13-14(25)21-18(19)22-15(13)26;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/h13,15-16H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30);4-8,11,13H,3,9-10,12H2,1-2H3,(H,24,28)(H3,20,22,23,26);4-6,10H,7-9,11H2,1-3H3,(H3,20,22,23,25);4-5,11H,2-3,6-10,12H2,1H3,(H3,20,22,23,27);9,11-12H,5-8,10H2,1-4H3,(H2,23,24,29)(H3,19,21,22,26);2-4,9-10,14H,5-8,11H2,1H3,(H3,19,21,22,24)
• InChIKey: URIBRIVEPZQKAF-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 1001.89 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 61
• Rotatable Bonds: 66
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2866.08
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	61

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate (CID 161172153) 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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate is CC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.CCCCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(=O)OCCCC.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)NC(C)C(=O)OCC.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1.CN(CCCCCl)P(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc([N+](=O)[O-])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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is URIBRIVEPZQKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N7O7P.C19H25N6O6P.C19H24N5O5P.C18H25ClN7O7P.C18H30N7O7P.C18H22N5O5P/c1-5-7-10-35-20(31)15(3)27-37(33,28-16(4)21(32)36-11-8-6-2)14-34-12-9-29-13-24-17-18(29)25-22(23)26-19(17)30;1-3-30-18(27)13(2)24-32(28,31-14-7-5-4-6-8-14)12-29-10-9-25-11-21-15-16(25)22-19(20)23-17(15)26;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;1-24(7-3-2-6-19)34(30,32-10-13-4-5-14(33-13)26(28)29)12-31-9-8-25-11-21-15-16(25)22-18(20)23-17(15)27;1-5-31-16(27)11(3)23-33(29,24-12(4)17(28)32-6-2)10-30-8-7-25-9-20-13-14(25)21-18(19)22-15(13)26;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/h13,15-16H,5-12,14H2,1-4H3,(H2,27,28,33)(H3,23,25,26,30);4-8,11,13H,3,9-10,12H2,1-2H3,(H,24,28)(H3,20,22,23,26);4-6,10H,7-9,11H2,1-3H3,(H3,20,22,23,25);4-5,11H,2-3,6-10,12H2,1H3,(H3,20,22,23,27);9,11-12H,5-8,10H2,1-4H3,(H2,23,24,29)(H3,19,21,22,26);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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 2866.08 g/mol, XLogP of 10.62, 66 rotatable bonds, 17 hydrogen bond donors, and 61 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-nitrofuran-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;butyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(1-ethoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161172153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).