16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid

C41H70N7O20P3S — CID 172880083

IUPAC16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid
SMILESCC(CCCC(C)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)CCCC(C)CC(=O)O
InChIInChI=1S/C41H70N7O20P3S/c1-24(10-8-12-26(3)19-31(51)52)9-7-11-25(2)13-14-28(49)27(4)40(56)72-18-17-43-30(50)15-16-44-38(55)35(54)41(5,6)21-65-71(62,63)68-70(60,61)64-20-29-34(67-69(57,58)59)33(53)39(66-29)48-23-47-32-36(42)45-22-46-37(32)48/h22-27,29,33-35,39,53-54H,7-21H2,1-6H3,(H,43,50)(H,44,55)(H,51,52)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/t24?,25?,26?,27?,29-,33+,34-,35+,39-/m1/s1
InChIKeyFDUDQCANYMSUFM-OEKWQSQHSA-N
MW1106.03 g/mol
LogP3.37
Rot. Bonds34

About 16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid

16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid (PubChem CID 172880083) has the molecular formula C41H70N7O20P3S and a molecular weight of 1106.03 g/mol. Its IUPAC name is 16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid.

Molecular Properties

Compound Name16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid
PubChem CID172880083
Molecular FormulaC41H70N7O20P3S
Molecular Weight1106.03 g/mol
Exact Mass1105.36
IUPAC Name16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid
SMILESCC(CCCC(C)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)CCCC(C)CC(=O)O
InChIInChI=1S/C41H70N7O20P3S/c1-24(10-8-12-26(3)19-31(51)52)9-7-11-25(2)13-14-28(49)27(4)40(56)72-18-17-43-30(50)15-16-44-38(55)35(54)41(5,6)21-65-71(62,63)68-70(60,61)64-20-29-34(67-69(57,58)59)33(53)39(66-29)48-23-47-32-36(42)45-22-46-37(32)48/h22-27,29,33-35,39,53-54H,7-21H2,1-6H3,(H,43,50)(H,44,55)(H,51,52)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/t24?,25?,26?,27?,29-,33+,34-,35+,39-/m1/s1
InChIKeyFDUDQCANYMSUFM-OEKWQSQHSA-N
XLogP3.37
TPSA418.00 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.03
LogP ≤ 53.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

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'}

Analyze 16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid with MolForge

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Related Compounds

8-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7-dimethyl-6,8-dioxooctanoic acid
CID 172880110
12-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-10-hydroxy-3,7,11-trimethyl-12-oxododecanoic acid
CID 172880094
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2,6,10,14-tetramethylpentadecanethioate
CID 56927863
(2S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid
CID 159211103
(2R)-3-[2-[3-[[(2R)-4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxopropanoic acid
CID 22833590
5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-methyl-5-oxopentanoic acid
CID 87206368
6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-hydroxy-6-oxohexanoic acid
CID 24798695
3-[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]ethylsulfanyl]-3-oxopropanoic acid
CID 869
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] 4-methylhenicosanethioate
CID 157008840
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] 3-methylhenicosanethioate
CID 157008851
(6S)-6-amino-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptanoic acid
CID 90042128
2-[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]ethylsulfanylcarbonyl]-5-methylhexanoic acid
CID 164834722

Frequently Asked Questions

What is the IUPAC name of 16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid?
The IUPAC name of 16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid (CID 172880083) is 16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid.
What is the SMILES notation for 16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid?
The canonical SMILES for 16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid is CC(CCCC(C)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)CCCC(C)CC(=O)O.
What is the InChIKey of 16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid?
The InChIKey is FDUDQCANYMSUFM-OEKWQSQHSA-N. The full InChI is InChI=1S/C41H70N7O20P3S/c1-24(10-8-12-26(3)19-31(51)52)9-7-11-25(2)13-14-28(49)27(4)40(56)72-18-17-43-30(50)15-16-44-38(55)35(54)41(5,6)21-65-71(62,63)68-70(60,61)64-20-29-34(67-69(57,58)59)33(53)39(66-29)48-23-47-32-36(42)45-22-46-37(32)48/h22-27,29,33-35,39,53-54H,7-21H2,1-6H3,(H,43,50)(H,44,55)(H,51,52)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/t24?,25?,26?,27?,29-,33+,34-,35+,39-/m1/s1.
What are the key properties of 16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid?
16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid has a molecular weight of 1106.03 g/mol, XLogP of 3.37, 34 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-[3-[[(2R)-4-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3,7,11,15-tetramethyl-14,16-dioxohexadecanoic acid is sourced from PubChem (CID 172880083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).