S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate

C24H38N7O14P3S — CID 118286999

About S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate

S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate (PubChem CID 118286999) has the molecular formula C24H38N7O14P3S and a molecular weight of 773.59 g/mol. Its IUPAC name is S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate.

Molecular Properties

• Compound Name: S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
• PubChem CID: 118286999
• Molecular Formula: C24H38N7O14P3S
• Molecular Weight: 773.59 g/mol
• Exact Mass: 773.14
• IUPAC Name: S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
• SMILES: CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP=O
• InChI: InChI=1S/C24H38N7O14P3S/c1-4-18(33)49-8-7-26-16(32)5-6-27-23(35)20(34)24(2,3)11-42-48(39,40)45-47(37,38)41-10-15-14(44-46-36)9-17(43-15)31-13-30-19-21(25)28-12-29-22(19)31/h12-15,17,20,34H,4-11H2,1-3H3,(H,26,32)(H,27,35)(H,37,38)(H,39,40)(H2,25,28,29)/t14-,15+,17+,20?/m0/s1
• InChIKey: GEGHDGUUTUTRTJ-ODEPLMGMSA-N
• XLogP: 1.22
• TPSA: 302.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.59
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate?

The IUPAC name of S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate (CID 118286999) is S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate.

What is the SMILES notation for S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate?

The canonical SMILES for S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate is CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP=O.

What is the InChIKey of S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate?

The InChIKey is GEGHDGUUTUTRTJ-ODEPLMGMSA-N. The full InChI is InChI=1S/C24H38N7O14P3S/c1-4-18(33)49-8-7-26-16(32)5-6-27-23(35)20(34)24(2,3)11-42-48(39,40)45-47(37,38)41-10-15-14(44-46-36)9-17(43-15)31-13-30-19-21(25)28-12-29-22(19)31/h12-15,17,20,34H,4-11H2,1-3H3,(H,26,32)(H,27,35)(H,37,38)(H,39,40)(H2,25,28,29)/t14-,15+,17+,20?/m0/s1.

What are the key properties of S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate?

S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate has a molecular weight of 773.59 g/mol, XLogP of 1.22, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[3-[[4-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphorosooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate is sourced from PubChem (CID 118286999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).