[[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate

C34H52N10O17P2 — CID 163197519

About [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate

[[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 163197519) has the molecular formula C34H52N10O17P2 and a molecular weight of 934.79 g/mol. Its IUPAC name is [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 163197519
• Molecular Formula: C34H52N10O17P2
• Molecular Weight: 934.79 g/mol
• Exact Mass: 934.30
• IUPAC Name: [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(NCNc3ncnc4c3ncn4C[C@@H](C)OCP(=O)(OCOC(=O)OC(C)C)OC(C)C)ncnc21)OCOC(=O)O
• InChI: InChI=1S/C34H52N10O17P2/c1-21(2)59-33(47)52-17-57-62(49,56-16-51-32(45)46)19-54-24(7)9-43-14-41-26-28(37-12-39-30(26)43)35-11-36-29-27-31(40-13-38-29)44(15-42-27)10-25(8)55-20-63(50,61-23(5)6)58-18-53-34(48)60-22(3)4/h12-15,21-25H,9-11,16-20H2,1-8H3,(H,45,46)(H,35,37,39)(H,36,38,40)/t24-,25-,62?,63?/m1/s1
• InChIKey: KQXHJIBWJYKKCY-XGMGLWJNSA-N
• XLogP: 5.72
• TPSA: 318.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.79
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate (CID 163197519) is [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(NCNc3ncnc4c3ncn4C[C@@H](C)OCP(=O)(OCOC(=O)OC(C)C)OC(C)C)ncnc21)OCOC(=O)O.

What is the InChIKey of [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is KQXHJIBWJYKKCY-XGMGLWJNSA-N. The full InChI is InChI=1S/C34H52N10O17P2/c1-21(2)59-33(47)52-17-57-62(49,56-16-51-32(45)46)19-54-24(7)9-43-14-41-26-28(37-12-39-30(26)43)35-11-36-29-27-31(40-13-38-29)44(15-42-27)10-25(8)55-20-63(50,61-23(5)6)58-18-53-34(48)60-22(3)4/h12-15,21-25H,9-11,16-20H2,1-8H3,(H,45,46)(H,35,37,39)(H,36,38,40)/t24-,25-,62?,63?/m1/s1.

What are the key properties of [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate?

[[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 934.79 g/mol, XLogP of 5.72, 27 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-1-[6-[[[9-[(2R)-2-[[carboxyoxymethoxy(propan-2-yloxycarbonyloxymethoxy)phosphoryl]methoxy]propyl]purin-6-yl]amino]methylamino]purin-9-yl]propan-2-yl]oxymethyl-propan-2-yloxyphosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 163197519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).