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

C16H24N4O15P2 — CID 135485690

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

[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate (PubChem CID 135485690) has the molecular formula C16H24N4O15P2 and a molecular weight of 574.33 g/mol. Its IUPAC name is [[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
• PubChem CID: 135485690
• Molecular Formula: C16H24N4O15P2
• Molecular Weight: 574.33 g/mol
• Exact Mass: 574.07
• IUPAC Name: [[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
• SMILES: CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]cnc43)C(O)C2O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C16H24N4O15P2/c1-5-8(21)10(23)12(25)16(32-5)34-37(29,30)35-36(27,28)31-2-6-9(22)11(24)15(33-6)20-4-19-7-13(20)17-3-18-14(7)26/h3-6,8-12,15-16,21-25H,2H2,1H3,(H,27,28)(H,29,30)(H,17,18,26)/t5?,6?,8?,9?,10?,11?,12-,15?,16?/m0/s1
• InChIKey: BQQGSOGEZXNSDK-AZBITCHMSA-N
• XLogP: -3.18
• TPSA: 285.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.33
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	8
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 [[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate?

The IUPAC name of [[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate (CID 135485690) is [[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate.

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

The canonical SMILES for [[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate is CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]cnc43)C(O)C2O)[C@@H](O)C(O)C1O.

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

The InChIKey is BQQGSOGEZXNSDK-AZBITCHMSA-N. The full InChI is InChI=1S/C16H24N4O15P2/c1-5-8(21)10(23)12(25)16(32-5)34-37(29,30)35-36(27,28)31-2-6-9(22)11(24)15(33-6)20-4-19-7-13(20)17-3-18-14(7)26/h3-6,8-12,15-16,21-25H,2H2,1H3,(H,27,28)(H,29,30)(H,17,18,26)/t5?,6?,8?,9?,10?,11?,12-,15?,16?/m0/s1.

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

[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate has a molecular weight of 574.33 g/mol, XLogP of -3.18, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 135485690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).