(2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate

C14H22N6O3S — CID 175676806

IUPAC(2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate
SMILESC[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1[O-]
InChIInChI=1S/C14H22N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,22H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-,24?/m1/s1
InChIKeyUZUYIYVVCUWBOS-LSRJEVITSA-N
MW354.44 g/mol
LogP-2.01
Rot. Bonds6

About (2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate

(2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate (PubChem CID 175676806) has the molecular formula C14H22N6O3S and a molecular weight of 354.44 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate
PubChem CID175676806
Molecular FormulaC14H22N6O3S
Molecular Weight354.44 g/mol
Exact Mass354.15
IUPAC Name(2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate
SMILESC[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1[O-]
InChIInChI=1S/C14H22N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,22H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-,24?/m1/s1
InChIKeyUZUYIYVVCUWBOS-LSRJEVITSA-N
XLogP-2.01
TPSA148.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-propylsulfanium
CID 146676973
2-aminooxyethyl-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
CID 46936415
3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide
CID 118725209
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfane
CID 173055504
N-amino-N-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]ethyl]carbamate
CID 172761970
CID 173246457
CID 173246457
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate
CID 91669606
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;dihydrogen phosphate
CID 24821833
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium
CID 172767117
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate
CID 87839102
[(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
CID 56666160

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate?
The IUPAC name of (2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate (CID 175676806) is (2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate.
What is the SMILES notation for (2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate?
The canonical SMILES for (2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate is C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1[O-].
What is the InChIKey of (2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate?
The InChIKey is UZUYIYVVCUWBOS-LSRJEVITSA-N. The full InChI is InChI=1S/C14H22N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,22H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-,24?/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate?
(2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate has a molecular weight of 354.44 g/mol, XLogP of -2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[[3-aminopropyl(methyl)sulfonio]methyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-olate is sourced from PubChem (CID 175676806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).