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

C17H25N5O16P2-2 — CID 137220055

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

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl] phosphate (PubChem CID 137220055) has the molecular formula C17H25N5O16P2-2 and a molecular weight of 617.35 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl] phosphate
• PubChem CID: 137220055
• Molecular Formula: C17H25N5O16P2-2
• Molecular Weight: 617.35 g/mol
• Exact Mass: 617.08
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl] phosphate
• SMILES: COC[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H27N5O16P2/c1-33-2-5-8(23)10(25)12(27)16(36-5)37-40(31,32)38-39(29,30)34-3-6-9(24)11(26)15(35-6)22-4-19-7-13(22)20-17(18)21-14(7)28/h4-6,8-12,15-16,23-27H,2-3H2,1H3,(H,29,30)(H,31,32)(H3,18,20,21,28)/p-2/t5-,6+,8+,9+,10+,11+,12-,15+,16+/m0/s1
• InChIKey: BXPOKPJONWLMPK-OJJATVERSA-L
• XLogP: -5.24
• TPSA: 326.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.35
LogP ≤ 5	-5.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl] phosphate (CID 137220055) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl] phosphate.

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

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

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

The InChIKey is BXPOKPJONWLMPK-OJJATVERSA-L. The full InChI is InChI=1S/C17H27N5O16P2/c1-33-2-5-8(23)10(25)12(27)16(36-5)37-40(31,32)38-39(29,30)34-3-6-9(24)11(26)15(35-6)22-4-19-7-13(22)20-17(18)21-14(7)28/h4-6,8-12,15-16,23-27H,2-3H2,1H3,(H,29,30)(H,31,32)(H3,18,20,21,28)/p-2/t5-,6+,8+,9+,10+,11+,12-,15+,16+/m0/s1.

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

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl] phosphate has a molecular weight of 617.35 g/mol, XLogP of -5.24, 10 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl] phosphate is sourced from PubChem (CID 137220055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).