(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid

C16H22N6O7S — CID 140519279

IUPAC(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](CCSC(=O)O)C(=O)O
InChIInChI=1S/C16H22N6O7S/c1-21(7(15(25)26)2-3-30-16(27)28)4-8-10(23)11(24)14(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4H2,1H3,(H,25,26)(H,27,28)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
InChIKeyBHQHATCPINLZEB-TWBCTODHSA-N
MW442.45 g/mol
LogP-0.79
Rot. Bonds8

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

(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid (PubChem CID 140519279) has the molecular formula C16H22N6O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid
PubChem CID140519279
Molecular FormulaC16H22N6O7S
Molecular Weight442.45 g/mol
Exact Mass442.13
IUPAC Name(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](CCSC(=O)O)C(=O)O
InChIInChI=1S/C16H22N6O7S/c1-21(7(15(25)26)2-3-30-16(27)28)4-8-10(23)11(24)14(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4H2,1H3,(H,25,26)(H,27,28)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
InChIKeyBHQHATCPINLZEB-TWBCTODHSA-N
XLogP-0.79
TPSA197.15 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl(2-methylpropyl)amino]methyl]oxolane-3,4-diol
CID 71404582
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
(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
(2R)-2-amino-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
CID 140702015
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
2-amino-4-ethylsulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174538139
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 68666389
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid (CID 140519279) is (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid is CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](CCSC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid?
The InChIKey is BHQHATCPINLZEB-TWBCTODHSA-N. The full InChI is InChI=1S/C16H22N6O7S/c1-21(7(15(25)26)2-3-30-16(27)28)4-8-10(23)11(24)14(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4H2,1H3,(H,25,26)(H,27,28)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid?
(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid has a molecular weight of 442.45 g/mol, XLogP of -0.79, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-4-carboxysulfanylbutanoic acid is sourced from PubChem (CID 140519279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).