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

C16H25N5O15P2 — CID 137286751

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

[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate (PubChem CID 137286751) has the molecular formula C16H25N5O15P2 and a molecular weight of 589.34 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
• PubChem CID: 137286751
• Molecular Formula: C16H25N5O15P2
• Molecular Weight: 589.34 g/mol
• Exact Mass: 589.08
• IUPAC Name: [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
• SMILES: CC1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)[C@@H]2O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4?,5-,7?,8-,9?,10?,11+,14-,15-/m1/s1
• InChIKey: LQEBEXMHBLQMDB-CUNYVXLKSA-N
• XLogP: -3.60
• TPSA: 311.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.34
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate (CID 137286751) is [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate is CC1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)[C@@H]2O)[C@@H](O)C(O)C1O.

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

The InChIKey is LQEBEXMHBLQMDB-CUNYVXLKSA-N. The full InChI is InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4?,5-,7?,8-,9?,10?,11+,14-,15-/m1/s1.

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

[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate has a molecular weight of 589.34 g/mol, XLogP of -3.60, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 137286751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).