[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate

C10H18N5O19P5 — CID 175244085

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate (PubChem CID 175244085) has the molecular formula C10H18N5O19P5 and a molecular weight of 667.14 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate
• PubChem CID: 175244085
• Molecular Formula: C10H18N5O19P5
• Molecular Weight: 667.14 g/mol
• Exact Mass: 666.93
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-39(28,33-37(24,25)31-35(18,19)20)34-38(26,27)32-36(21,22)23/h2-4,6-7,10,16-17H,1H2,(H,24,25)(H,26,27)(H2,11,12,13)(H2,18,19,20)(H2,21,22,23)/t4-,6-,7-,10-/m1/s1
• InChIKey: KTQTXNKKUUWSCM-KQYNXXCUSA-N
• XLogP: -1.39
• TPSA: 372.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.14
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate (CID 175244085) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate?

The InChIKey is KTQTXNKKUUWSCM-KQYNXXCUSA-N. The full InChI is InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-39(28,33-37(24,25)31-35(18,19)20)34-38(26,27)32-36(21,22)23/h2-4,6-7,10,16-17H,1H2,(H,24,25)(H,26,27)(H2,11,12,13)(H2,18,19,20)(H2,21,22,23)/t4-,6-,7-,10-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate has a molecular weight of 667.14 g/mol, XLogP of -1.39, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl bis[hydroxy(phosphonooxy)phosphoryl] phosphate is sourced from PubChem (CID 175244085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).