(2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C37H53N10O20P3S — CID 155488955

IUPAC(2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C37H53N10O20P3S/c1-37(2,16-64-70(61,62)67-69(59,60)63-15-24-29(66-68(56,57)58)28(50)34(65-24)47-18-45-27-31(39)43-17-44-32(27)47)30(51)33(52)41-10-9-25(48)40-11-12-71-36(55)21(38)7-8-26(49)46-23(35(53)54)13-19-14-42-22-6-4-3-5-20(19)22/h3-6,14,17-18,21,23-24,28-30,34,42,50-51H,7-13,15-16,38H2,1-2H3,(H,40,48)(H,41,52)(H,46,49)(H,53,54)(H,59,60)(H,61,62)(H2,39,43,44)(H2,56,57,58)/t21-,23+,24?,28?,29?,30?,34?/m1/s1
InChIKeyHAYXQHLMVOGOOQ-ZAECVJKOSA-N
MW1082.87 g/mol
LogP-0.93
Rot. Bonds27

About (2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 155488955) has the molecular formula C37H53N10O20P3S and a molecular weight of 1082.87 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID155488955
Molecular FormulaC37H53N10O20P3S
Molecular Weight1082.87 g/mol
Exact Mass1082.24
IUPAC Name(2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C37H53N10O20P3S/c1-37(2,16-64-70(61,62)67-69(59,60)63-15-24-29(66-68(56,57)58)28(50)34(65-24)47-18-45-27-31(39)43-17-44-32(27)47)30(51)33(52)41-10-9-25(48)40-11-12-71-36(55)21(38)7-8-26(49)46-23(35(53)54)13-19-14-42-22-6-4-3-5-20(19)22/h3-6,14,17-18,21,23-24,28-30,34,42,50-51H,7-13,15-16,38H2,1-2H3,(H,40,48)(H,41,52)(H,46,49)(H,53,54)(H,59,60)(H,61,62)(H2,39,43,44)(H2,56,57,58)/t21-,23+,24?,28?,29?,30?,34?/m1/s1
InChIKeyHAYXQHLMVOGOOQ-ZAECVJKOSA-N
XLogP-0.93
TPSA471.84 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.87
LogP ≤ 5-0.93
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

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 (2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-Methylanthraniloyl-CoA
CID 24883420
anthraniloyl-CoA
CID 9543032
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-[4-(2-methylpropyl)phenyl]propanethioate
CID 15991542
S-[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]ethyl] 2-(2,3-dimethylanilino)benzenecarbothioate
CID 118753104
CoA-s-acetyl tryptamine
CID 444837
PubChem CID: 44462076; (Acyl-CoA); [M+H]+
CID 44462076
(R)-benzylsuccinyl-CoA
CID 53481379
Coenzyme A, S-benzenepropanoate
CID 3081660
indol-3-ylacetyl-CoA
CID 24906307
Tryptophanyl-5'amp
CID 446202
[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 57339983
[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[2-[2-(4,7-dihydro-1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 57339984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 155488955) is (2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@H](N)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HAYXQHLMVOGOOQ-ZAECVJKOSA-N. The full InChI is InChI=1S/C37H53N10O20P3S/c1-37(2,16-64-70(61,62)67-69(59,60)63-15-24-29(66-68(56,57)58)28(50)34(65-24)47-18-45-27-31(39)43-17-44-32(27)47)30(51)33(52)41-10-9-25(48)40-11-12-71-36(55)21(38)7-8-26(49)46-23(35(53)54)13-19-14-42-22-6-4-3-5-20(19)22/h3-6,14,17-18,21,23-24,28-30,34,42,50-51H,7-13,15-16,38H2,1-2H3,(H,40,48)(H,41,52)(H,46,49)(H,53,54)(H,59,60)(H,61,62)(H2,39,43,44)(H2,56,57,58)/t21-,23+,24?,28?,29?,30?,34?/m1/s1.
What are the key properties of (2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1082.87 g/mol, XLogP of -0.93, 27 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-4-amino-5-[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]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 155488955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).