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

C11H17N3O3S — CID 3005948

IUPAC4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)nc1N
InChIInChI=1S/C11H17N3O3S/c1-2-6-4-14(11(18)13-10(6)12)9-3-7(16)8(5-15)17-9/h4,7-9,15-16H,2-3,5H2,1H3,(H2,12,13,18)/t7-,8+,9+/m0/s1
InChIKeyKBLNNRVGGYWQCN-DJLDLDEBSA-N
MW271.34 g/mol
LogP0.40
Rot. Bonds3

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

4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione (PubChem CID 3005948) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
PubChem CID3005948
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
SMILESCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)nc1N
InChIInChI=1S/C11H17N3O3S/c1-2-6-4-14(11(18)13-10(6)12)9-3-7(16)8(5-15)17-9/h4,7-9,15-16H,2-3,5H2,1H3,(H2,12,13,18)/t7-,8+,9+/m0/s1
InChIKeyKBLNNRVGGYWQCN-DJLDLDEBSA-N
XLogP0.40
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The IUPAC name of 4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione (CID 3005948) is 4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The canonical SMILES for 4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione is CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)nc1N.
What is the InChIKey of 4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
The InChIKey is KBLNNRVGGYWQCN-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-6-4-14(11(18)13-10(6)12)9-3-7(16)8(5-15)17-9/h4,7-9,15-16H,2-3,5H2,1H3,(H2,12,13,18)/t7-,8+,9+/m0/s1.
What are the key properties of 4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione?
4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione has a molecular weight of 271.34 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione is sourced from PubChem (CID 3005948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).