[[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C11H14N5O10P2S-3 — CID 6604891

About [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

[[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 6604891) has the molecular formula C11H14N5O10P2S-3 and a molecular weight of 470.27 g/mol. Its IUPAC name is [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 6604891
• Molecular Formula: C11H14N5O10P2S-3
• Molecular Weight: 470.27 g/mol
• Exact Mass: 470.00
• IUPAC Name: [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: CSc1nc(N)c2ncn([C@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]3O)c2n1
• InChI: InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/p-3/t4-,6-,7+,10+/m1/s1
• InChIKey: WLMZTKAZJUWXCB-KMPDEGCQSA-K
• XLogP: -2.92
• TPSA: 241.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.27
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	3
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 [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 6604891) is [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is CSc1nc(N)c2ncn([C@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]3O)c2n1.

What is the InChIKey of [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is WLMZTKAZJUWXCB-KMPDEGCQSA-K. The full InChI is InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/p-3/t4-,6-,7+,10+/m1/s1.

What are the key properties of [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

[[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 470.27 g/mol, XLogP of -2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4S,5S)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 6604891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).