[(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate

C29H36N7O18P2+ — CID 140875335

About [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate

[(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 140875335) has the molecular formula C29H36N7O18P2+ and a molecular weight of 832.59 g/mol. Its IUPAC name is [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
• PubChem CID: 140875335
• Molecular Formula: C29H36N7O18P2+
• Molecular Weight: 832.59 g/mol
• Exact Mass: 832.16
• IUPAC Name: [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
• SMILES: CC(=O)OC1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(N)=O)c3)[C@@H](OC(C)=O)C2OC(C)=O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OC(C)=O
• InChI: InChI=1S/C29H35N7O18P2/c1-13(37)48-21-18(52-28(23(21)50-15(3)39)35-7-5-6-17(8-35)26(31)41)9-46-55(42,43)54-56(44,45)47-10-19-22(49-14(2)38)24(51-16(4)40)29(53-19)36-12-34-20-25(30)32-11-33-27(20)36/h5-8,11-12,18-19,21-24,28-29H,9-10H2,1-4H3,(H5-,30,31,32,33,41,42,43,44,45)/p+1/t18-,19-,21?,22?,23+,24+,28-,29-/m1/s1
• InChIKey: ZXOZFOPLGDOPJN-HHPYKSRZSA-O
• XLogP: -0.73
• TPSA: 342.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.59
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate (CID 140875335) is [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate is CC(=O)OC1[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(N)=O)c3)[C@@H](OC(C)=O)C2OC(C)=O)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

The InChIKey is ZXOZFOPLGDOPJN-HHPYKSRZSA-O. The full InChI is InChI=1S/C29H35N7O18P2/c1-13(37)48-21-18(52-28(23(21)50-15(3)39)35-7-5-6-17(8-35)26(31)41)9-46-55(42,43)54-56(44,45)47-10-19-22(49-14(2)38)24(51-16(4)40)29(53-19)36-12-34-20-25(30)32-11-33-27(20)36/h5-8,11-12,18-19,21-24,28-29H,9-10H2,1-4H3,(H5-,30,31,32,33,41,42,43,44,45)/p+1/t18-,19-,21?,22?,23+,24+,28-,29-/m1/s1.

What are the key properties of [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

[(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 832.59 g/mol, XLogP of -0.73, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 140875335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).