[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono sulfo phosphate

C10H15N5O13P2S — CID 88665133

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono sulfo phosphate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono sulfo phosphate (PubChem CID 88665133) has the molecular formula C10H15N5O13P2S and a molecular weight of 507.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono sulfo phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono sulfo phosphate
• PubChem CID: 88665133
• Molecular Formula: C10H15N5O13P2S
• Molecular Weight: 507.27 g/mol
• Exact Mass: 506.99
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono sulfo phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OP(=O)(O)O)OS(=O)(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,27-29(18,19)20)28-31(22,23)24/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)(H,22,23,24)/t4-,6-,7-,10-,30?/m1/s1
• InChIKey: JYIKSQDPRJTWQU-VWJVIAGJSA-N
• XLogP: -1.92
• TPSA: 275.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.27
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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 phosphono sulfo phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono sulfo phosphate (CID 88665133) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono sulfo phosphate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono sulfo phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OP(=O)(O)O)OS(=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 phosphono sulfo phosphate?

The InChIKey is JYIKSQDPRJTWQU-VWJVIAGJSA-N. The full InChI is InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,27-29(18,19)20)28-31(22,23)24/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)(H,22,23,24)/t4-,6-,7-,10-,30?/m1/s1.

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

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono sulfo phosphate has a molecular weight of 507.27 g/mol, XLogP of -1.92, 8 rotatable bonds, 6 hydrogen bond donors, and 15 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 phosphono sulfo phosphate is sourced from PubChem (CID 88665133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).