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

C11H15N5O4S — CID 145155590

IUPAC(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1OC(COCS)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H15N5O4S/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(20-11)1-19-4-21/h2-3,5,7-8,11,17-18,21H,1,4H2,(H2,12,13,14)/t5?,7-,8-,11?/m1/s1
InChIKeySTZYWGDASVXBGB-YJTBBNRCSA-N
MW313.34 g/mol
LogP-1.07
Rot. Bonds4

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

(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol (PubChem CID 145155590) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is (3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
PubChem CID145155590
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC Name(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1OC(COCS)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H15N5O4S/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(20-11)1-19-4-21/h2-3,5,7-8,11,17-18,21H,1,4H2,(H2,12,13,14)/t5?,7-,8-,11?/m1/s1
InChIKeySTZYWGDASVXBGB-YJTBBNRCSA-N
XLogP-1.07
TPSA128.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] selenite
CID 86269846
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol (CID 145155590) is (3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol is Nc1ncnc2c1ncn2C1OC(COCS)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol?
The InChIKey is STZYWGDASVXBGB-YJTBBNRCSA-N. The full InChI is InChI=1S/C11H15N5O4S/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(20-11)1-19-4-21/h2-3,5,7-8,11,17-18,21H,1,4H2,(H2,12,13,14)/t5?,7-,8-,11?/m1/s1.
What are the key properties of (3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol?
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol has a molecular weight of 313.34 g/mol, XLogP of -1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 145155590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).