(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

C22H30N10O6S2 — CID 159700299

IUPAC(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCC(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](S)[C@@H]1O.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/2C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16;1-4(17)7-6(18)8(20)11(19-7)16-3-15-5-9(12)13-2-14-10(5)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14);2-4,6-8,11,17-18,20H,1H3,(H2,12,13,14)/t5-,7-,8-,11-;4?,6-,7-,8-,11-/m11/s1
InChIKeyMXNOACFGWSIKLG-MRYJZQRBSA-N
MW594.68 g/mol
LogP-1.26
Rot. Bonds5

About (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 159700299) has the molecular formula C22H30N10O6S2 and a molecular weight of 594.68 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
PubChem CID159700299
Molecular FormulaC22H30N10O6S2
Molecular Weight594.68 g/mol
Exact Mass594.18
IUPAC Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
SMILESCC(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](S)[C@@H]1O.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/2C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16;1-4(17)7-6(18)8(20)11(19-7)16-3-15-5-9(12)13-2-14-10(5)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14);2-4,6-8,11,17-18,20H,1H3,(H2,12,13,14)/t5-,7-,8-,11-;4?,6-,7-,8-,11-/m11/s1
InChIKeyMXNOACFGWSIKLG-MRYJZQRBSA-N
XLogP-1.26
TPSA238.62 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 5-1.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol
CID 67733104
2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
(3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 46874970
(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 158692683
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(methylsulfanyl)methyl]oxolane-3,4-diol
CID 23253577
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl thiocyanate
CID 5032106
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol (CID 159700299) is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is CC(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](S)[C@@H]1O.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is MXNOACFGWSIKLG-MRYJZQRBSA-N. The full InChI is InChI=1S/2C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16;1-4(17)7-6(18)8(20)11(19-7)16-3-15-5-9(12)13-2-14-10(5)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14);2-4,6-8,11,17-18,20H,1H3,(H2,12,13,14)/t5-,7-,8-,11-;4?,6-,7-,8-,11-/m11/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 594.68 g/mol, XLogP of -1.26, 5 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(1-hydroxyethyl)-4-sulfanyloxolan-3-ol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 159700299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).