[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate

C25H40N5O17P3 — CID 158153085

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate (PubChem CID 158153085) has the molecular formula C25H40N5O17P3 and a molecular weight of 775.53 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate
• PubChem CID: 158153085
• Molecular Formula: C25H40N5O17P3
• Molecular Weight: 775.53 g/mol
• Exact Mass: 775.16
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate
• SMILES: CC(=O)CCCC(=O)CCCC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
• InChI: InChI=1S/C25H40N5O17P3/c1-14(31)6-4-7-15(32)8-5-9-16(33)21(35)25(2,3)11-44-50(41,42)47-49(39,40)43-10-17-20(46-48(36,37)38)19(34)24(45-17)30-13-29-18-22(26)27-12-28-23(18)30/h12-13,17,19-21,24,34-35H,4-11H2,1-3H3,(H,39,40)(H,41,42)(H2,26,27,28)(H2,36,37,38)/t17-,19-,20-,21+,24-/m1/s1
• InChIKey: FVIXHRHZWUMOMI-ISPHGWFKSA-N
• XLogP: 0.85
• TPSA: 339.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.53
LogP ≤ 5	0.85
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate (CID 158153085) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate is CC(=O)CCCC(=O)CCCC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate?

The InChIKey is FVIXHRHZWUMOMI-ISPHGWFKSA-N. The full InChI is InChI=1S/C25H40N5O17P3/c1-14(31)6-4-7-15(32)8-5-9-16(33)21(35)25(2,3)11-44-50(41,42)47-49(39,40)43-10-17-20(46-48(36,37)38)19(34)24(45-17)30-13-29-18-22(26)27-12-28-23(18)30/h12-13,17,19-21,24,34-35H,4-11H2,1-3H3,(H,39,40)(H,41,42)(H2,26,27,28)(H2,36,37,38)/t17-,19-,20-,21+,24-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate has a molecular weight of 775.53 g/mol, XLogP of 0.85, 21 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4,8,12-trioxotridecyl] hydrogen phosphate is sourced from PubChem (CID 158153085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).