[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate

C15H22N2O6S — CID 10473575

IUPAC[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCSc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C15H22N2O6S/c1-15(2,3)13(20)22-8-24-11-4-5-17(14(21)16-11)12-6-9(19)10(7-18)23-12/h4-5,9-10,12,18-19H,6-8H2,1-3H3/t9-,10+,12+/m0/s1
InChIKeyPDVQIWLVXLWFDD-HOSYDEDBSA-N
MW358.42 g/mol
LogP0.52
Rot. Bonds5

About [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate

[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate (PubChem CID 10473575) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate
PubChem CID10473575
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCSc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C15H22N2O6S/c1-15(2,3)13(20)22-8-24-11-4-5-17(14(21)16-11)12-6-9(19)10(7-18)23-12/h4-5,9-10,12,18-19H,6-8H2,1-3H3/t9-,10+,12+/m0/s1
InChIKeyPDVQIWLVXLWFDD-HOSYDEDBSA-N
XLogP0.52
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile
CID 155885930
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
[5-[4-(2,2-dimethylpropanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 3569985
bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
CID 67722421
2-trimethylsilylethyl N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102072040
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 174085318
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
CID 118482933
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(1-methylpyrrolidin-2-ylidene)amino]pyrimidin-2-one
CID 118494875
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 68542164
4-amino-1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 14133066

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate?
The IUPAC name of [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate (CID 10473575) is [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCSc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate?
The InChIKey is PDVQIWLVXLWFDD-HOSYDEDBSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-15(2,3)13(20)22-8-24-11-4-5-17(14(21)16-11)12-6-9(19)10(7-18)23-12/h4-5,9-10,12,18-19H,6-8H2,1-3H3/t9-,10+,12+/m0/s1.
What are the key properties of [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate?
[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate has a molecular weight of 358.42 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10473575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).