4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione

C11H15N3O3S — CID 175676462

IUPAC4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESC=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)nc1N
InChIInChI=1S/C11H15N3O3S/c1-2-6-4-14(11(18)13-10(6)12)9-3-7(16)8(5-15)17-9/h2,4,7-9,15-16H,1,3,5H2,(H2,12,13,18)/t7-,8+,9+/m0/s1
InChIKeyIXQNNHVGWMLZCJ-DJLDLDEBSA-N
MW269.33 g/mol
LogP0.48
Rot. Bonds3

About 4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione

4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione (PubChem CID 175676462) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
PubChem CID175676462
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESC=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)nc1N
InChIInChI=1S/C11H15N3O3S/c1-2-6-4-14(11(18)13-10(6)12)9-3-7(16)8(5-15)17-9/h2,4,7-9,15-16H,1,3,5H2,(H2,12,13,18)/t7-,8+,9+/m0/s1
InChIKeyIXQNNHVGWMLZCJ-DJLDLDEBSA-N
XLogP0.48
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
5-ethenyl-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89341494
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
ethane;5-ethenyl-1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169131202
2-amino-5-(2-bromoethenyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
CID 20981766
4-amino-5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 139061383
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The IUPAC name of 4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione (CID 175676462) is 4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The canonical SMILES for 4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione is C=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)nc1N.
What is the InChIKey of 4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The InChIKey is IXQNNHVGWMLZCJ-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-2-6-4-14(11(18)13-10(6)12)9-3-7(16)8(5-15)17-9/h2,4,7-9,15-16H,1,3,5H2,(H2,12,13,18)/t7-,8+,9+/m0/s1.
What are the key properties of 4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione has a molecular weight of 269.33 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-ethenyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione is sourced from PubChem (CID 175676462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).