[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate

C20H31N7O15P2 — CID 162834879

About [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate

[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate (PubChem CID 162834879) has the molecular formula C20H31N7O15P2 and a molecular weight of 671.45 g/mol. Its IUPAC name is [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate
• PubChem CID: 162834879
• Molecular Formula: C20H31N7O15P2
• Molecular Weight: 671.45 g/mol
• Exact Mass: 671.14
• IUPAC Name: [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate
• SMILES: CC(=O)NC1C(C)OC(OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(NC(C)=O)C1O
• InChI: InChI=1S/C20H31N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H,23,28)(H,24,29)(H,34,35)(H,36,37)(H3,21,25,26,33)
• InChIKey: UFDVBOLRIAJRHF-UHFFFAOYSA-N
• XLogP: -3.31
• TPSA: 329.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.45
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate?

The IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate (CID 162834879) is [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate.

What is the SMILES notation for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate?

The canonical SMILES for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate is CC(=O)NC1C(C)OC(OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(NC(C)=O)C1O.

What is the InChIKey of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate?

The InChIKey is UFDVBOLRIAJRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H,23,28)(H,24,29)(H,34,35)(H,36,37)(H3,21,25,26,33).

What are the key properties of [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate?

[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate has a molecular weight of 671.45 g/mol, XLogP of -3.31, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl) hydrogen phosphate is sourced from PubChem (CID 162834879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).