3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate

C18H25N3O6 — CID 54072585

IUPAC3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
SMILESC#Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)nc1NC(=O)OCCC(C)(C)C
InChIInChI=1S/C18H25N3O6/c1-6-11-9-21(15-13(23)12(22)10(2)27-15)16(24)19-14(11)20-17(25)26-8-7-18(3,4)5/h1,9-10,12-13,15,22-23H,7-8H2,2-5H3,(H,19,20,24,25)/t10-,12-,13-,15-/m1/s1
InChIKeyMHMGJYXCFQKGDP-BPGGGUHBSA-N
MW379.41 g/mol
LogP0.85
Rot. Bonds4

About 3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate

3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate (PubChem CID 54072585) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
PubChem CID54072585
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
SMILESC#Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)nc1NC(=O)OCCC(C)(C)C
InChIInChI=1S/C18H25N3O6/c1-6-11-9-21(15-13(23)12(22)10(2)27-15)16(24)19-14(11)20-17(25)26-8-7-18(3,4)5/h1,9-10,12-13,15,22-23H,7-8H2,2-5H3,(H,19,20,24,25)/t10-,12-,13-,15-/m1/s1
InChIKeyMHMGJYXCFQKGDP-BPGGGUHBSA-N
XLogP0.85
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate with MolForge

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Related Compounds

ethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 54029608
hexyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 57054836
2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 57303560
[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 54056022
octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 57216826
3-methylbutyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 71435392
cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate
CID 54353589
3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
CID 54119060
1,1,2,2,3,3,4,4-octadeuteriopentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 154731300
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 53394728
[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
CID 57182099

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of 3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate (CID 54072585) is 3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for 3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for 3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate is C#Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)nc1NC(=O)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is MHMGJYXCFQKGDP-BPGGGUHBSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-6-11-9-21(15-13(23)12(22)10(2)27-15)16(24)19-14(11)20-17(25)26-8-7-18(3,4)5/h1,9-10,12-13,15,22-23H,7-8H2,2-5H3,(H,19,20,24,25)/t10-,12-,13-,15-/m1/s1.
What are the key properties of 3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 379.41 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 54072585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).