2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate

C16H22N6O4S — CID 10475726

IUPAC2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate
SMILESC[S+](CCC(N)C(=O)[O-])CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22N6O4S/c1-27(3-2-9(17)16(25)26)5-8-4-10(13(24)12(8)23)22-7-21-11-14(18)19-6-20-15(11)22/h4,6-7,9-10,12-13,23-24H,2-3,5,17H2,1H3,(H2-,18,19,20,25,26)/t9?,10-,12-,13+,27?/m1/s1
InChIKeyAREICCKVEUTMNR-VDJWJANNSA-N
MW394.46 g/mol
LogP-2.67
Rot. Bonds7

About 2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate

2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate (PubChem CID 10475726) has the molecular formula C16H22N6O4S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate.

Molecular Properties

Compound Name2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate
PubChem CID10475726
Molecular FormulaC16H22N6O4S
Molecular Weight394.46 g/mol
Exact Mass394.14
IUPAC Name2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate
SMILESC[S+](CCC(N)C(=O)[O-])CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22N6O4S/c1-27(3-2-9(17)16(25)26)5-8-4-10(13(24)12(8)23)22-7-21-11-14(18)19-6-20-15(11)22/h4,6-7,9-10,12-13,23-24H,2-3,5,17H2,1H3,(H2-,18,19,20,25,26)/t9?,10-,12-,13+,27?/m1/s1
InChIKeyAREICCKVEUTMNR-VDJWJANNSA-N
XLogP-2.67
TPSA176.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 5-2.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfane
CID 173055504
(5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 59963007
magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate
CID 25135317
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
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
CID 173246457
CID 173246457
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid
CID 73321362
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate;[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
CID 172744245
[(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)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylselaniumyl]butanoate;2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylselaniumyl]butanoate
CID 172747244
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;3-(4-hydroxyphenyl)-2-oxopropanoate
CID 172697841
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(trideuteriomethyl)sulfanium;hydrogen sulfate;sulfuric acid
CID 163409018

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate?
The IUPAC name of 2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate (CID 10475726) is 2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate.
What is the SMILES notation for 2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate?
The canonical SMILES for 2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate is C[S+](CCC(N)C(=O)[O-])CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate?
The InChIKey is AREICCKVEUTMNR-VDJWJANNSA-N. The full InChI is InChI=1S/C16H22N6O4S/c1-27(3-2-9(17)16(25)26)5-8-4-10(13(24)12(8)23)22-7-21-11-14(18)19-6-20-15(11)22/h4,6-7,9-10,12-13,23-24H,2-3,5,17H2,1H3,(H2-,18,19,20,25,26)/t9?,10-,12-,13+,27?/m1/s1.
What are the key properties of 2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate?
2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate has a molecular weight of 394.46 g/mol, XLogP of -2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(3R,4S,5R)-3-(6-aminopurin-9-yl)-4,5-dihydroxycyclopenten-1-yl]methyl-methylsulfonio]butanoate is sourced from PubChem (CID 10475726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).