1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione

C20H31N5O5S — CID 70836376

IUPAC1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione
SMILESCCCn1cc(CCCOCCn2c(=O)c(C)cn(C3CC(O)[C@@H](CO)S3)c2=O)nn1
InChIInChI=1S/C20H31N5O5S/c1-3-6-23-12-15(21-22-23)5-4-8-30-9-7-24-19(28)14(2)11-25(20(24)29)18-10-16(27)17(13-26)31-18/h11-12,16-18,26-27H,3-10,13H2,1-2H3/t16?,17-,18?/m1/s1
InChIKeyYMTVQIDPRZZXKY-LXPRWKDFSA-N
MW453.57 g/mol
LogP0.33
Rot. Bonds11

About 1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione

1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione (PubChem CID 70836376) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione
PubChem CID70836376
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Name1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione
SMILESCCCn1cc(CCCOCCn2c(=O)c(C)cn(C3CC(O)[C@@H](CO)S3)c2=O)nn1
InChIInChI=1S/C20H31N5O5S/c1-3-6-23-12-15(21-22-23)5-4-8-30-9-7-24-19(28)14(2)11-25(20(24)29)18-10-16(27)17(13-26)31-18/h11-12,16-18,26-27H,3-10,13H2,1-2H3/t16?,17-,18?/m1/s1
InChIKeyYMTVQIDPRZZXKY-LXPRWKDFSA-N
XLogP0.33
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione (CID 70836376) is 1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione is CCCn1cc(CCCOCCn2c(=O)c(C)cn(C3CC(O)[C@@H](CO)S3)c2=O)nn1.
What is the InChIKey of 1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione?
The InChIKey is YMTVQIDPRZZXKY-LXPRWKDFSA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-3-6-23-12-15(21-22-23)5-4-8-30-9-7-24-19(28)14(2)11-25(20(24)29)18-10-16(27)17(13-26)31-18/h11-12,16-18,26-27H,3-10,13H2,1-2H3/t16?,17-,18?/m1/s1.
What are the key properties of 1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione?
1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione has a molecular weight of 453.57 g/mol, XLogP of 0.33, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methyl-3-[2-[3-(1-propyltriazol-4-yl)propoxy]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70836376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).