[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C15H26N5O13P3 — CID 44755125

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 44755125) has the molecular formula C15H26N5O13P3 and a molecular weight of 577.32 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 44755125
• Molecular Formula: C15H26N5O13P3
• Molecular Weight: 577.32 g/mol
• Exact Mass: 577.07
• IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CCCC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H26N5O13P3/c1-3-4-8(2)19-13-10-14(17-6-16-13)20(7-18-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,19)(H2,23,24,25)/t8?,9-,11-,12-,15-/m1/s1
• InChIKey: ZUADLGWTAYLFIL-YXYADJKSSA-N
• XLogP: 0.39
• TPSA: 265.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.32
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	7
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)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 44755125) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCCC(C)Nc1ncnc2c1ncn2[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)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ZUADLGWTAYLFIL-YXYADJKSSA-N. The full InChI is InChI=1S/C15H26N5O13P3/c1-3-4-8(2)19-13-10-14(17-6-16-13)20(7-18-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,19)(H2,23,24,25)/t8?,9-,11-,12-,15-/m1/s1.

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

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 577.32 g/mol, XLogP of 0.39, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 44755125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).