hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one

C69H114N14O21P2 — CID 165091056

About hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one

hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one (PubChem CID 165091056) has the molecular formula C69H114N14O21P2 and a molecular weight of 1537.70 g/mol. Its IUPAC name is hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one.

Molecular Properties

• Compound Name: hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
• PubChem CID: 165091056
• Molecular Formula: C69H114N14O21P2
• Molecular Weight: 1537.70 g/mol
• Exact Mass: 1536.78
• IUPAC Name: hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
• SMILES: CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCCCCCC.CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(NC(=O)OCc3oc(=O)oc3C)ncnc21)NC(C)(C)C(=O)OCCCCCC.Cc1oc(=O)oc1CO
• InChI: InChI=1S/C35H56N7O11P.C29H52N7O6P.C5H6O4/c1-9-11-13-15-17-48-30(43)34(5,6)40-54(47,41-35(7,8)31(44)49-18-16-14-12-10-2)23-51-24(3)19-42-22-38-27-28(36-21-37-29(27)42)39-32(45)50-20-26-25(4)52-33(46)53-26;1-8-10-12-14-16-40-26(37)28(4,5)34-43(39,35-29(6,7)27(38)41-17-15-13-11-9-2)21-42-22(3)18-36-20-33-23-24(30)31-19-32-25(23)36;1-3-4(2-6)9-5(7)8-3/h21-22,24H,9-20,23H2,1-8H3,(H2,40,41,47)(H,36,37,39,45);19-20,22H,8-18,21H2,1-7H3,(H2,30,31,32)(H2,34,35,39);6H,2H2,1H3/t24-;22-;/m11./s1
• InChIKey: WSDNSWCRJDQIMU-MROPGOHGSA-N
• XLogP: 10.95
• TPSA: 464.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1537.70
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one?

The IUPAC name of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one (CID 165091056) is hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one.

What is the SMILES notation for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one?

The canonical SMILES for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one is CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCCCCCC.CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(NC(=O)OCc3oc(=O)oc3C)ncnc21)NC(C)(C)C(=O)OCCCCCC.Cc1oc(=O)oc1CO.

What is the InChIKey of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one?

The InChIKey is WSDNSWCRJDQIMU-MROPGOHGSA-N. The full InChI is InChI=1S/C35H56N7O11P.C29H52N7O6P.C5H6O4/c1-9-11-13-15-17-48-30(43)34(5,6)40-54(47,41-35(7,8)31(44)49-18-16-14-12-10-2)23-51-24(3)19-42-22-38-27-28(36-21-37-29(27)42)39-32(45)50-20-26-25(4)52-33(46)53-26;1-8-10-12-14-16-40-26(37)28(4,5)34-43(39,35-29(6,7)27(38)41-17-15-13-11-9-2)21-42-22(3)18-36-20-33-23-24(30)31-19-32-25(23)36;1-3-4(2-6)9-5(7)8-3/h21-22,24H,9-20,23H2,1-8H3,(H2,40,41,47)(H,36,37,39,45);19-20,22H,8-18,21H2,1-7H3,(H2,30,31,32)(H2,34,35,39);6H,2H2,1H3/t24-;22-;/m11./s1.

What are the key properties of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one?

hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one has a molecular weight of 1537.70 g/mol, XLogP of 10.95, 46 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 165091056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).