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

C31H50N7O20P3S — CID 172880110

IUPAC8-[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
SMILESCC(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)CC(=O)O
InChIInChI=1S/C31H50N7O20P3S/c1-16(11-21(41)42)5-6-18(39)17(2)30(46)62-10-9-33-20(40)7-8-34-28(45)25(44)31(3,4)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(43)29(56-19)38-15-37-22-26(32)35-14-36-27(22)38/h14-17,19,23-25,29,43-44H,5-13H2,1-4H3,(H,33,40)(H,34,45)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/t16?,17?,19-,23+,24-,25+,29+/m1/s1
InChIKeyVFCKVDZCUCHXIK-NDPVHNLKSA-N
MW965.76 g/mol
LogP-0.24
Rot. Bonds26

About 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

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 (PubChem CID 172880110) has the molecular formula C31H50N7O20P3S and a molecular weight of 965.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID172880110
Molecular FormulaC31H50N7O20P3S
Molecular Weight965.76 g/mol
Exact Mass965.20
IUPAC Name8-[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
SMILESCC(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)CC(=O)O
InChIInChI=1S/C31H50N7O20P3S/c1-16(11-21(41)42)5-6-18(39)17(2)30(46)62-10-9-33-20(40)7-8-34-28(45)25(44)31(3,4)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(43)29(56-19)38-15-37-22-26(32)35-14-36-27(22)38/h14-17,19,23-25,29,43-44H,5-13H2,1-4H3,(H,33,40)(H,34,45)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/t16?,17?,19-,23+,24-,25+,29+/m1/s1
InChIKeyVFCKVDZCUCHXIK-NDPVHNLKSA-N
XLogP-0.24
TPSA418.00 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.76
LogP ≤ 5-0.24
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 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 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
(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
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
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
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
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
5-[2-[3-[[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-(hydroxyamino)-5-oxopentanoic acid
CID 174991767
S-[2-[3-[[(2R)-4-[[[(2R,3R,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-methylbutanethioate
CID 172638686
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(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)CC(=O)O.
What is the InChIKey of 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?
The InChIKey is VFCKVDZCUCHXIK-NDPVHNLKSA-N. The full InChI is InChI=1S/C31H50N7O20P3S/c1-16(11-21(41)42)5-6-18(39)17(2)30(46)62-10-9-33-20(40)7-8-34-28(45)25(44)31(3,4)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(43)29(56-19)38-15-37-22-26(32)35-14-36-27(22)38/h14-17,19,23-25,29,43-44H,5-13H2,1-4H3,(H,33,40)(H,34,45)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/t16?,17?,19-,23+,24-,25+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 965.76 g/mol, XLogP of -0.24, 26 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172880110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).