12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate

C36H57N7O20P3S-5 — CID 172880093

About 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate

12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate (PubChem CID 172880093) has the molecular formula C36H57N7O20P3S-5 and a molecular weight of 1032.87 g/mol. Its IUPAC name is 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate.

Molecular Properties

• Compound Name: 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate
• PubChem CID: 172880093
• Molecular Formula: C36H57N7O20P3S-5
• Molecular Weight: 1032.87 g/mol
• Exact Mass: 1032.26
• IUPAC Name: 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate
• SMILES: CC(CCCC(C)CC(=O)[O-])CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=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/C36H62N7O20P3S/c1-20(7-6-8-21(2)15-26(46)47)9-10-23(44)22(3)35(51)67-14-13-38-25(45)11-12-39-33(50)30(49)36(4,5)17-60-66(57,58)63-65(55,56)59-16-24-29(62-64(52,53)54)28(48)34(61-24)43-19-42-27-31(37)40-18-41-32(27)43/h18-24,28-30,34,44,48-49H,6-17H2,1-5H3,(H,38,45)(H,39,50)(H,46,47)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-5/t20?,21?,22?,23?,24-,28+,29-,30+,34-/m1/s1
• InChIKey: XAZSMDHCPZFLCW-XZGXOHPPSA-I
• XLogP: -2.50
• TPSA: 435.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.87
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate?

The IUPAC name of 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate (CID 172880093) is 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate.

What is the SMILES notation for 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate?

The canonical SMILES for 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate is CC(CCCC(C)CC(=O)[O-])CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=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 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate?

The InChIKey is XAZSMDHCPZFLCW-XZGXOHPPSA-I. The full InChI is InChI=1S/C36H62N7O20P3S/c1-20(7-6-8-21(2)15-26(46)47)9-10-23(44)22(3)35(51)67-14-13-38-25(45)11-12-39-33(50)30(49)36(4,5)17-60-66(57,58)63-65(55,56)59-16-24-29(62-64(52,53)54)28(48)34(61-24)43-19-42-27-31(37)40-18-41-32(27)43/h18-24,28-30,34,44,48-49H,6-17H2,1-5H3,(H,38,45)(H,39,50)(H,46,47)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-5/t20?,21?,22?,23?,24-,28+,29-,30+,34-/m1/s1.

What are the key properties of 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate?

12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate has a molecular weight of 1032.87 g/mol, XLogP of -2.50, 30 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoate is sourced from PubChem (CID 172880093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).