[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate

C16H24N6O13P2-2 — CID 137284877

About [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate

[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate (PubChem CID 137284877) has the molecular formula C16H24N6O13P2-2 and a molecular weight of 570.35 g/mol. Its IUPAC name is [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate
• PubChem CID: 137284877
• Molecular Formula: C16H24N6O13P2-2
• Molecular Weight: 570.35 g/mol
• Exact Mass: 570.09
• IUPAC Name: [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate
• SMILES: CC1N[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(O)[C@@H]1O
• InChI: InChI=1S/C16H26N6O13P2/c1-5-9(23)10(24)6(19-5)2-32-36(28,29)35-37(30,31)33-3-7-11(25)12(26)15(34-7)22-4-18-8-13(22)20-16(17)21-14(8)27/h4-7,9-12,15,19,23-26H,2-3H2,1H3,(H,28,29)(H,30,31)(H3,17,20,21,27)/p-2/t5?,6-,7+,9+,10?,11?,12?,15+/m0/s1
• InChIKey: QYHZMOGBCRKXMU-UBJDEQHTSA-L
• XLogP: -4.61
• TPSA: 299.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.35
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate?

The IUPAC name of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate (CID 137284877) is [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate.

What is the SMILES notation for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate?

The canonical SMILES for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate is CC1N[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(O)[C@@H]1O.

What is the InChIKey of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate?

The InChIKey is QYHZMOGBCRKXMU-UBJDEQHTSA-L. The full InChI is InChI=1S/C16H26N6O13P2/c1-5-9(23)10(24)6(19-5)2-32-36(28,29)35-37(30,31)33-3-7-11(25)12(26)15(34-7)22-4-18-8-13(22)20-16(17)21-14(8)27/h4-7,9-12,15,19,23-26H,2-3H2,1H3,(H,28,29)(H,30,31)(H3,17,20,21,27)/p-2/t5?,6-,7+,9+,10?,11?,12?,15+/m0/s1.

What are the key properties of [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate?

[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate has a molecular weight of 570.35 g/mol, XLogP of -4.61, 9 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4R)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]methyl phosphate is sourced from PubChem (CID 137284877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).