bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C20H25N8O18P3 — CID 135474546

About bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 135474546) has the molecular formula C20H25N8O18P3 and a molecular weight of 758.38 g/mol. Its IUPAC name is bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 135474546
• Molecular Formula: C20H25N8O18P3
• Molecular Weight: 758.38 g/mol
• Exact Mass: 758.05
• IUPAC Name: bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H25N8O18P3/c29-11-7(43-19(13(11)31)27-5-25-9-15(27)21-3-23-17(9)33)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(30)14(32)20(44-8)28-6-26-10-16(28)22-4-24-18(10)34/h3-8,11-14,19-20,29-32H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,21,23,33)(H,22,24,34)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: CVHNSHAXDYTPBC-XPWFQUROSA-N
• XLogP: -3.14
• TPSA: 375.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.38
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 135474546) is bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is CVHNSHAXDYTPBC-XPWFQUROSA-N. The full InChI is InChI=1S/C20H25N8O18P3/c29-11-7(43-19(13(11)31)27-5-25-9-15(27)21-3-23-17(9)33)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(30)14(32)20(44-8)28-6-26-10-16(28)22-4-24-18(10)34/h3-8,11-14,19-20,29-32H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,21,23,33)(H,22,24,34)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1.

What are the key properties of bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 758.38 g/mol, XLogP of -3.14, 12 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 135474546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).