S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate

C34H54N9O17P3S — CID 155488846

About S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate (PubChem CID 155488846) has the molecular formula C34H54N9O17P3S and a molecular weight of 985.84 g/mol. Its IUPAC name is S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate.

Molecular Properties

• Compound Name: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate
• PubChem CID: 155488846
• Molecular Formula: C34H54N9O17P3S
• Molecular Weight: 985.84 g/mol
• Exact Mass: 985.26
• IUPAC Name: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate
• SMILES: CC(C)NCc1ccc(CC(N)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2OP(=O)(O)O)cc1
• InChI: InChI=1S/C34H54N9O17P3S/c1-19(2)39-14-21-7-5-20(6-8-21)13-22(35)33(48)64-12-11-37-24(44)9-10-38-31(47)28(46)34(3,4)16-57-63(54,55)60-62(52,53)56-15-23-27(59-61(49,50)51)26(45)32(58-23)43-18-42-25-29(36)40-17-41-30(25)43/h5-8,17-19,22-23,26-28,32,39,45-46H,9-16,35H2,1-4H3,(H,37,44)(H,38,47)(H,52,53)(H,54,55)(H2,36,40,41)(H2,49,50,51)
• InChIKey: DBWQCJZIXWTREP-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 401.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.84
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate?

The IUPAC name of S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate (CID 155488846) is S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate.

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

The canonical SMILES for S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate is CC(C)NCc1ccc(CC(N)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2OP(=O)(O)O)cc1.

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

The InChIKey is DBWQCJZIXWTREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N9O17P3S/c1-19(2)39-14-21-7-5-20(6-8-21)13-22(35)33(48)64-12-11-37-24(44)9-10-38-31(47)28(46)34(3,4)16-57-63(54,55)60-62(52,53)56-15-23-27(59-61(49,50)51)26(45)32(58-23)43-18-42-25-29(36)40-17-41-30(25)43/h5-8,17-19,22-23,26-28,32,39,45-46H,9-16,35H2,1-4H3,(H,37,44)(H,38,47)(H,52,53)(H,54,55)(H2,36,40,41)(H2,49,50,51).

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

S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate has a molecular weight of 985.84 g/mol, XLogP of -0.27, 25 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanethioate is sourced from PubChem (CID 155488846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).