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

C21H32N8O16P2 — CID 135860721

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

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen phosphate (PubChem CID 135860721) has the molecular formula C21H32N8O16P2 and a molecular weight of 714.47 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-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen phosphate
• PubChem CID: 135860721
• Molecular Formula: C21H32N8O16P2
• Molecular Weight: 714.47 g/mol
• Exact Mass: 714.14
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen phosphate
• SMILES: CC(C)(O)c1cn(C[C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C21H32N8O16P2/c1-21(2,36)9-4-28(27-26-9)3-7-11(30)13(32)15(34)19(43-7)44-47(39,40)45-46(37,38)41-5-8-12(31)14(33)18(42-8)29-6-23-10-16(29)24-20(22)25-17(10)35/h4,6-8,11-15,18-19,30-34,36H,3,5H2,1-2H3,(H,37,38)(H,39,40)(H3,22,24,25,35)/t7-,8+,11+,12+,13+,14+,15-,18+,19+/m0/s1
• InChIKey: VLAVYANDONJRQK-BEUBSGQJSA-N
• XLogP: -4.10
• TPSA: 362.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.47
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen phosphate (CID 135860721) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen 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-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen phosphate is CC(C)(O)c1cn(C[C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)nn1.

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

The InChIKey is VLAVYANDONJRQK-BEUBSGQJSA-N. The full InChI is InChI=1S/C21H32N8O16P2/c1-21(2,36)9-4-28(27-26-9)3-7-11(30)13(32)15(34)19(43-7)44-47(39,40)45-46(37,38)41-5-8-12(31)14(33)18(42-8)29-6-23-10-16(29)24-20(22)25-17(10)35/h4,6-8,11-15,18-19,30-34,36H,3,5H2,1-2H3,(H,37,38)(H,39,40)(H3,22,24,25,35)/t7-,8+,11+,12+,13+,14+,15-,18+,19+/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-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen phosphate has a molecular weight of 714.47 g/mol, XLogP of -4.10, 11 rotatable bonds, 10 hydrogen bond donors, and 21 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-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 135860721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).