[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate

C78H136Cl2N21O20P3 — CID 164978808

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate (PubChem CID 164978808) has the molecular formula C78H136Cl2N21O20P3 and a molecular weight of 1851.90 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate
• PubChem CID: 164978808
• Molecular Formula: C78H136Cl2N21O20P3
• Molecular Weight: 1851.90 g/mol
• Exact Mass: 1849.89
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate
• SMILES: CC(C)COC(=O)C1(Cl)CC1.CC(C)COC(=O)C1(NP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)NC2(C(=O)OCC(C)C)CC2)CC1.CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC1(C(=O)OCC(C)C)CC1.CCCCCOC(=O)C(C)(C)Cl.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.N.N
• InChI: InChI=1S/C27H46N7O6P.C25H40N7O6P.C9H17ClO2.C9H14N5O4P.C8H13ClO2.2H3N/c1-7-8-9-10-13-38-24(35)26(5,6)32-41(37,33-27(11-12-27)25(36)39-15-19(2)3)18-40-20(4)14-34-17-31-21-22(28)29-16-30-23(21)34;1-16(2)11-36-22(33)24(6-7-24)30-39(35,31-25(8-9-25)23(34)37-12-17(3)4)15-38-18(5)10-32-14-29-19-20(26)27-13-28-21(19)32;1-4-5-6-7-12-8(11)9(2,3)10;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-6(2)5-11-7(10)8(9)3-4-8;;/h16-17,19-20H,7-15,18H2,1-6H3,(H2,28,29,30)(H2,32,33,37);13-14,16-18H,6-12,15H2,1-5H3,(H2,26,27,28)(H2,30,31,35);4-7H2,1-3H3;3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);6H,3-5H2,1-2H3;2*1H3/t20-,41?;18-;;6-;;;/m11.1.../s1
• InChIKey: DRPVIAXAFFERKC-PGHVLWLPSA-N
• XLogP: 11.35
• TPSA: 604.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 46
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1851.90
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate (CID 164978808) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate is CC(C)COC(=O)C1(Cl)CC1.CC(C)COC(=O)C1(NP(=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)NC2(C(=O)OCC(C)C)CC2)CC1.CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC1(C(=O)OCC(C)C)CC1.CCCCCOC(=O)C(C)(C)Cl.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.N.N.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate?

The InChIKey is DRPVIAXAFFERKC-PGHVLWLPSA-N. The full InChI is InChI=1S/C27H46N7O6P.C25H40N7O6P.C9H17ClO2.C9H14N5O4P.C8H13ClO2.2H3N/c1-7-8-9-10-13-38-24(35)26(5,6)32-41(37,33-27(11-12-27)25(36)39-15-19(2)3)18-40-20(4)14-34-17-31-21-22(28)29-16-30-23(21)34;1-16(2)11-36-22(33)24(6-7-24)30-39(35,31-25(8-9-25)23(34)37-12-17(3)4)15-38-18(5)10-32-14-29-19-20(26)27-13-28-21(19)32;1-4-5-6-7-12-8(11)9(2,3)10;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-6(2)5-11-7(10)8(9)3-4-8;;/h16-17,19-20H,7-15,18H2,1-6H3,(H2,28,29,30)(H2,32,33,37);13-14,16-18H,6-12,15H2,1-5H3,(H2,26,27,28)(H2,30,31,35);4-7H2,1-3H3;3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);6H,3-5H2,1-2H3;2*1H3/t20-,41?;18-;;6-;;;/m11.1.../s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate has a molecular weight of 1851.90 g/mol, XLogP of 11.35, 46 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate is sourced from PubChem (CID 164978808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).