(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid

C20H25N7O7S — CID 171352566

IUPAC(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H25N7O7S/c21-12(20(30)31)6-7-26(35(32,33)11-4-2-1-3-5-11)8-13-15(28)16(29)19(34-13)27-10-25-14-17(22)23-9-24-18(14)27/h1-5,9-10,12-13,15-16,19,28-29H,6-8,21H2,(H,30,31)(H2,22,23,24)/t12-,13+,15+,16+,19+/m0/s1
InChIKeyFOKCFMQNTOJSFW-BPAMBQHCSA-N
MW507.53 g/mol
LogP-1.48
Rot. Bonds9

About (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid (PubChem CID 171352566) has the molecular formula C20H25N7O7S and a molecular weight of 507.53 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid
PubChem CID171352566
Molecular FormulaC20H25N7O7S
Molecular Weight507.53 g/mol
Exact Mass507.15
IUPAC Name(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H25N7O7S/c21-12(20(30)31)6-7-26(35(32,33)11-4-2-1-3-5-11)8-13-15(28)16(29)19(34-13)27-10-25-14-17(22)23-9-24-18(14)27/h1-5,9-10,12-13,15-16,19,28-29H,6-8,21H2,(H,30,31)(H2,22,23,24)/t12-,13+,15+,16+,19+/m0/s1
InChIKeyFOKCFMQNTOJSFW-BPAMBQHCSA-N
XLogP-1.48
TPSA220.01 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid with MolForge

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Related Compounds

2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
2-amino-4-[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butanoic acid
CID 71365315
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride
CID 137347344
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 171344156
(2R)-2-amino-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
CID 140702015
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;benzene-1,2-disulfonic acid
CID 10349144
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(E)-3-(4-nitrophenyl)prop-2-enyl]amino]butanoic acid
CID 165395356
(2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-sulfamoylphenyl)hept-6-ynoic acid
CID 155523483
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;sulfuric acid
CID 175102931
(2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid
CID 170453305
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
CID 174755300
CID 174755300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid (CID 171352566) is (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid?
The InChIKey is FOKCFMQNTOJSFW-BPAMBQHCSA-N. The full InChI is InChI=1S/C20H25N7O7S/c21-12(20(30)31)6-7-26(35(32,33)11-4-2-1-3-5-11)8-13-15(28)16(29)19(34-13)27-10-25-14-17(22)23-9-24-18(14)27/h1-5,9-10,12-13,15-16,19,28-29H,6-8,21H2,(H,30,31)(H2,22,23,24)/t12-,13+,15+,16+,19+/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid?
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid has a molecular weight of 507.53 g/mol, XLogP of -1.48, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid is sourced from PubChem (CID 171352566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).