(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol

C12H17N5O3S — CID 54190957

IUPAC(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
SMILESCCC(S)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N5O3S/c1-2-5(21)9-7(18)8(19)12(20-9)17-4-16-6-10(13)14-3-15-11(6)17/h3-5,7-9,12,18-19,21H,2H2,1H3,(H2,13,14,15)/t5?,7-,8+,9+,12+/m0/s1
InChIKeyPIMAWOCJUXRTHD-DEVJFJGASA-N
MW311.37 g/mol
LogP-0.26
Rot. Bonds3

About (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol (PubChem CID 54190957) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
PubChem CID54190957
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
SMILESCCC(S)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N5O3S/c1-2-5(21)9-7(18)8(19)12(20-9)17-4-16-6-10(13)14-3-15-11(6)17/h3-5,7-9,12,18-19,21H,2H2,1H3,(H2,13,14,15)/t5?,7-,8+,9+,12+/m0/s1
InChIKeyPIMAWOCJUXRTHD-DEVJFJGASA-N
XLogP-0.26
TPSA119.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)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-[bis(methylsulfanyl)methyl]oxolane-3,4-diol
CID 23253577
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(methylselanyl)methyl]oxolane-3,4-diol
CID 90424594
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol
CID 54307650
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[(1R,2R)-2-hydroxycyclopentyl]-methoxymethyl]oxolane-3,4-diol
CID 20727899
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate
CID 22840750
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol
CID 102317448

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol (CID 54190957) is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol is CCC(S)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol?
The InChIKey is PIMAWOCJUXRTHD-DEVJFJGASA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-2-5(21)9-7(18)8(19)12(20-9)17-4-16-6-10(13)14-3-15-11(6)17/h3-5,7-9,12,18-19,21H,2H2,1H3,(H2,13,14,15)/t5?,7-,8+,9+,12+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol has a molecular weight of 311.37 g/mol, XLogP of -0.26, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol is sourced from PubChem (CID 54190957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).