9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol

C10H14N4O3S — CID 57179853

IUPAC9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol
SMILESOC[C@@H]1S[C@H](n2cnc3c2NC=NC3O)C[C@@H]1O
InChIInChI=1S/C10H14N4O3S/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,10,15-17H,1-2H2,(H,11,12)/t5-,6-,7-,10?/m0/s1
InChIKeyGKCIEKKVUQHDET-IGOKSWBJSA-N
MW270.31 g/mol
LogP-0.31
Rot. Bonds2

About 9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol

9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol (PubChem CID 57179853) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is 9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol.

Molecular Properties

Compound Name9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol
PubChem CID57179853
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol
SMILESOC[C@@H]1S[C@H](n2cnc3c2NC=NC3O)C[C@@H]1O
InChIInChI=1S/C10H14N4O3S/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,10,15-17H,1-2H2,(H,11,12)/t5-,6-,7-,10?/m0/s1
InChIKeyGKCIEKKVUQHDET-IGOKSWBJSA-N
XLogP-0.31
TPSA102.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,3,5-triazin-2-one
CID 5271063
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate
CID 100983733
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)thiolan-3-ol
CID 23358719
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 503420
N-[5-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-oxo-1,3,5-triazin-2-yl]propanamide
CID 162485187
5-chloro-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10802590
5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101108223
5-chloro-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10588705
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 101108224
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
CID 159360455

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol?
The IUPAC name of 9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol (CID 57179853) is 9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol.
What is the SMILES notation for 9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol?
The canonical SMILES for 9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol is OC[C@@H]1S[C@H](n2cnc3c2NC=NC3O)C[C@@H]1O.
What is the InChIKey of 9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol?
The InChIKey is GKCIEKKVUQHDET-IGOKSWBJSA-N. The full InChI is InChI=1S/C10H14N4O3S/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,10,15-17H,1-2H2,(H,11,12)/t5-,6-,7-,10?/m0/s1.
What are the key properties of 9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol?
9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol has a molecular weight of 270.31 g/mol, XLogP of -0.31, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol is sourced from PubChem (CID 57179853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).