(2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol

C13H14N4O3S — CID 69219762

IUPAC(2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](C2C=CS2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H14N4O3S/c1-6-8-12(15-4-14-6)17(5-16-8)13-10(19)9(18)11(20-13)7-2-3-21-7/h2-5,7,9-11,13,18-19H,1H3/t7?,9-,10+,11+,13+/m0/s1
InChIKeyCAUQHBGVYNVHFJ-NQHHDDJASA-N
MW306.35 g/mol
LogP0.38
Rot. Bonds2

About (2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol (PubChem CID 69219762) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol
PubChem CID69219762
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name(2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](C2C=CS2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H14N4O3S/c1-6-8-12(15-4-14-6)17(5-16-8)13-10(19)9(18)11(20-13)7-2-3-21-7/h2-5,7,9-11,13,18-19H,1H3/t7?,9-,10+,11+,13+/m0/s1
InChIKeyCAUQHBGVYNVHFJ-NQHHDDJASA-N
XLogP0.38
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 123301430
(2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid
CID 118246302
[5-(6-methylpurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 59380884
(2R,3S,4S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4-diol
CID 46181793
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
(2S,3aR,6R,6aS)-2-(6-methylpurin-9-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-ol
CID 163826997
2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide
CID 160915985
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399
2-(hydroxymethyl)-5-(6-methylpurin-9-yl)-4-(2-prop-2-enoxyethoxy)oxolan-3-ol
CID 166955749

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol (CID 69219762) is (2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol is Cc1ncnc2c1ncn2[C@@H]1O[C@H](C2C=CS2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol?
The InChIKey is CAUQHBGVYNVHFJ-NQHHDDJASA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-6-8-12(15-4-14-6)17(5-16-8)13-10(19)9(18)11(20-13)7-2-3-21-7/h2-5,7,9-11,13,18-19H,1H3/t7?,9-,10+,11+,13+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol has a molecular weight of 306.35 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol is sourced from PubChem (CID 69219762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).