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

C36H62N7O20P3S — CID 172880094

IUPAC12-[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
SMILESCC(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
InChIInChI=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)/t20?,21?,22?,23?,24-,28+,29-,30+,34-/m1/s1
InChIKeyXAZSMDHCPZFLCW-XZGXOHPPSA-N
MW1037.91 g/mol
LogP1.36
Rot. Bonds30

About 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

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 (PubChem CID 172880094) has the molecular formula C36H62N7O20P3S and a molecular weight of 1037.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID172880094
Molecular FormulaC36H62N7O20P3S
Molecular Weight1037.91 g/mol
Exact Mass1037.30
IUPAC Name12-[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
SMILESCC(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
InChIInChI=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)/t20?,21?,22?,23?,24-,28+,29-,30+,34-/m1/s1
InChIKeyXAZSMDHCPZFLCW-XZGXOHPPSA-N
XLogP1.36
TPSA421.16 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.91
LogP ≤ 51.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
(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
(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
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] 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
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-acetamidopropanethioate
CID 155488784

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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-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?
The InChIKey is XAZSMDHCPZFLCW-XZGXOHPPSA-N. 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)/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-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?
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 has a molecular weight of 1037.91 g/mol, XLogP of 1.36, 30 rotatable bonds, 11 hydrogen bond donors, and 21 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-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 is sourced from PubChem (CID 172880094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).