N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide

C17H27N3O5S — CID 155736137

IUPACN-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H27N3O5S/c1-3-5-10(6-4-2)15(24)18-12-7-8-20(17(25)19-12)16-14(23)13(22)11(9-21)26-16/h7-8,10-11,13-14,16,21-23H,3-6,9H2,1-2H3,(H,18,19,24,25)/t11-,13-,14+,16-/m1/s1
InChIKeyQXSORGSCISRKOB-OEYIWLLWSA-N
MW385.49 g/mol
LogP0.73
Rot. Bonds8

About N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide

N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide (PubChem CID 155736137) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide.

Molecular Properties

Compound NameN-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
PubChem CID155736137
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC NameN-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C17H27N3O5S/c1-3-5-10(6-4-2)15(24)18-12-7-8-20(17(25)19-12)16-14(23)13(22)11(9-21)26-16/h7-8,10-11,13-14,16,21-23H,3-6,9H2,1-2H3,(H,18,19,24,25)/t11-,13-,14+,16-/m1/s1
InChIKeyQXSORGSCISRKOB-OEYIWLLWSA-N
XLogP0.73
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 165408869
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-(fluoroamino)pyrimidin-2-one
CID 89421474
N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59628378
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044
benzenesulfonic acid;N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 87503060
N-[1-[(2R,3S,4S,5R)-5-ethyl-3-fluoro-4-methylthiolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 118119156
[4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(2-propylpentanoylamino)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 175940641
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
(2S)-2-amino-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide
CID 11948635
N-[1-[(2S,4R,5R)-2-dimethylsilyl-3,3-difluoro-5-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 174057820
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?
The IUPAC name of N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide (CID 155736137) is N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide.
What is the SMILES notation for N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?
The canonical SMILES for N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide is CCCC(CCC)C(=O)Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?
The InChIKey is QXSORGSCISRKOB-OEYIWLLWSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-3-5-10(6-4-2)15(24)18-12-7-8-20(17(25)19-12)16-14(23)13(22)11(9-21)26-16/h7-8,10-11,13-14,16,21-23H,3-6,9H2,1-2H3,(H,18,19,24,25)/t11-,13-,14+,16-/m1/s1.
What are the key properties of N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide has a molecular weight of 385.49 g/mol, XLogP of 0.73, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide is sourced from PubChem (CID 155736137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).