14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate

C38H59N7O20P3S-5 — CID 172880088

About 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate

14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate (PubChem CID 172880088) has the molecular formula C38H59N7O20P3S-5 and a molecular weight of 1058.91 g/mol. Its IUPAC name is 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate.

Molecular Properties

• Compound Name: 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate
• PubChem CID: 172880088
• Molecular Formula: C38H59N7O20P3S-5
• Molecular Weight: 1058.91 g/mol
• Exact Mass: 1058.28
• IUPAC Name: 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate
• SMILES: CC(CCCC(C)CC(=O)[O-])CCCC(C)C(=O)CC(=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/C38H64N7O20P3S/c1-22(8-6-10-23(2)16-28(48)49)9-7-11-24(3)25(46)17-29(50)69-15-14-40-27(47)12-13-41-36(53)33(52)38(4,5)19-62-68(59,60)65-67(57,58)61-18-26-32(64-66(54,55)56)31(51)37(63-26)45-21-44-30-34(39)42-20-43-35(30)45/h20-24,26,31-33,37,51-52H,6-19H2,1-5H3,(H,40,47)(H,41,53)(H,48,49)(H,57,58)(H,59,60)(H2,39,42,43)(H2,54,55,56)/p-5/t22?,23?,24?,26-,31+,32-,33+,37-/m1/s1
• InChIKey: SDMYCLCRBBEPIG-SEOIJQQPSA-I
• XLogP: -1.52
• TPSA: 432.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.91
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate?

The IUPAC name of 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate (CID 172880088) is 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate.

What is the SMILES notation for 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate?

The canonical SMILES for 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate is CC(CCCC(C)CC(=O)[O-])CCCC(C)C(=O)CC(=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 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate?

The InChIKey is SDMYCLCRBBEPIG-SEOIJQQPSA-I. The full InChI is InChI=1S/C38H64N7O20P3S/c1-22(8-6-10-23(2)16-28(48)49)9-7-11-24(3)25(46)17-29(50)69-15-14-40-27(47)12-13-41-36(53)33(52)38(4,5)19-62-68(59,60)65-67(57,58)61-18-26-32(64-66(54,55)56)31(51)37(63-26)45-21-44-30-34(39)42-20-43-35(30)45/h20-24,26,31-33,37,51-52H,6-19H2,1-5H3,(H,40,47)(H,41,53)(H,48,49)(H,57,58)(H,59,60)(H2,39,42,43)(H2,54,55,56)/p-5/t22?,23?,24?,26-,31+,32-,33+,37-/m1/s1.

What are the key properties of 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate?

14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate has a molecular weight of 1058.91 g/mol, XLogP of -1.52, 32 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[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]-3,7,11-trimethyl-12,14-dioxotetradecanoate is sourced from PubChem (CID 172880088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).