[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate

C15H24N6O12P2 — CID 89379875

About [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate

[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate (PubChem CID 89379875) has the molecular formula C15H24N6O12P2 and a molecular weight of 542.34 g/mol. Its IUPAC name is [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate
• PubChem CID: 89379875
• Molecular Formula: C15H24N6O12P2
• Molecular Weight: 542.34 g/mol
• Exact Mass: 542.09
• IUPAC Name: [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1OC(COP(=O)(O)OP(=O)(O)OC[C@@H]2NC[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8?,10-,11+,12+,15+/m0/s1
• InChIKey: NDQDTBCXPOIQGT-WAIPIZEQSA-N
• XLogP: -3.03
• TPSA: 274.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.34
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate (CID 89379875) is [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1OC(COP(=O)(O)OP(=O)(O)OC[C@@H]2NC[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

The InChIKey is NDQDTBCXPOIQGT-WAIPIZEQSA-N. The full InChI is InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8?,10-,11+,12+,15+/m0/s1.

What are the key properties of [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate?

[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate has a molecular weight of 542.34 g/mol, XLogP of -3.03, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 89379875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).