[[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H18N5O13P3 — CID 122705806

About [[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122705806) has the molecular formula C10H18N5O13P3 and a molecular weight of 509.20 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122705806
• Molecular Formula: C10H18N5O13P3
• Molecular Weight: 509.20 g/mol
• Exact Mass: 509.01
• IUPAC Name: [[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: N[C@@H]1N=CNc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H18N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-8,10,16-17H,1,11H2,(H,12,13)(H,21,22)(H,23,24)(H2,18,19,20)/t4-,6-,7-,8-,10-/m1/s1
• InChIKey: NRSKDNISFQSLEL-VHZGFARSSA-N
• XLogP: -1.74
• TPSA: 277.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	509.20
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122705806) is [[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is N[C@@H]1N=CNc2c1ncn2[C@@H]1O[C@H](COP(=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-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is NRSKDNISFQSLEL-VHZGFARSSA-N. The full InChI is InChI=1S/C10H18N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-8,10,16-17H,1,11H2,(H,12,13)(H,21,22)(H,23,24)(H2,18,19,20)/t4-,6-,7-,8-,10-/m1/s1.

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

[[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 509.20 g/mol, XLogP of -1.74, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122705806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).