[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate

C26H33N9O8S2 — CID 44569382

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate
SMILESCSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H33N9O8S2/c1-44-7-6-15(27)24(38)33-17(8-13-9-29-16-5-3-2-4-14(13)16)25(39)34-45(40,41)42-10-18-20(36)21(37)26(43-18)35-12-32-19-22(28)30-11-31-23(19)35/h2-5,9,11-12,15,17-18,20-21,26,29,36-37H,6-8,10,27H2,1H3,(H,33,38)(H,34,39)(H2,28,30,31)/t15-,17-,18+,20+,21+,26+/m0/s1
InChIKeyNEPFEZHBKWUMQE-YBGCKTMSSA-N
MW663.74 g/mol
LogP-1.31
Rot. Bonds13

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate (PubChem CID 44569382) has the molecular formula C26H33N9O8S2 and a molecular weight of 663.74 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate
PubChem CID44569382
Molecular FormulaC26H33N9O8S2
Molecular Weight663.74 g/mol
Exact Mass663.19
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate
SMILESCSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H33N9O8S2/c1-44-7-6-15(27)24(38)33-17(8-13-9-29-16-5-3-2-4-14(13)16)25(39)34-45(40,41)42-10-18-20(36)21(37)26(43-18)35-12-32-19-22(28)30-11-31-23(19)35/h2-5,9,11-12,15,17-18,20-21,26,29,36-37H,6-8,10,27H2,1H3,(H,33,38)(H,34,39)(H2,28,30,31)/t15-,17-,18+,20+,21+,26+/m0/s1
InChIKeyNEPFEZHBKWUMQE-YBGCKTMSSA-N
XLogP-1.31
TPSA262.69 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 5-1.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate with MolForge

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Launch Full Analysis

Related Compounds

3-(5-O-{[3-(1h-Indol-3-Yl)propanoyl]sulfamoyl}-Beta-D-Ribofuranosyl)-3h-Imidazo[2,1-I]purine
CID 121225437
(2R,3R,4S,5R)-2-(2-(2-(1H-indol-3-yl)ethoxy)-6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203429
CoA-s-acetyl tryptamine
CID 444837
indol-3-ylacetyl-CoA
CID 24906307
5'-O-[(L-Tryptophylamino)sulfonyl]adenosine
CID 24771756
2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 134130143
[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine
CID 72724898
[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate;N,N-diethylethanamine
CID 72724900
PubChem CID: 44462076; (Acyl-CoA); [M+H]+
CID 44462076
CID 9828453
CID 9828453
(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
CID 10052420
(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
CID 10347628

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate (CID 44569382) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate is CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate?
The InChIKey is NEPFEZHBKWUMQE-YBGCKTMSSA-N. The full InChI is InChI=1S/C26H33N9O8S2/c1-44-7-6-15(27)24(38)33-17(8-13-9-29-16-5-3-2-4-14(13)16)25(39)34-45(40,41)42-10-18-20(36)21(37)26(43-18)35-12-32-19-22(28)30-11-31-23(19)35/h2-5,9,11-12,15,17-18,20-21,26,29,36-37H,6-8,10,27H2,1H3,(H,33,38)(H,34,39)(H2,28,30,31)/t15-,17-,18+,20+,21+,26+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate has a molecular weight of 663.74 g/mol, XLogP of -1.31, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamate is sourced from PubChem (CID 44569382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).