cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate

C21H25N3O8 — CID 54353589

IUPACcyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate
SMILESC#Cc1cn([C@@H]2O[C@H](CC(=O)OC3CCC3)[C@@H](O)[C@H]2O)c(=O)nc1NC(=O)OC1CCC1
InChIInChI=1S/C21H25N3O8/c1-2-11-10-24(20(28)22-18(11)23-21(29)31-13-7-4-8-13)19-17(27)16(26)14(32-19)9-15(25)30-12-5-3-6-12/h1,10,12-14,16-17,19,26-27H,3-9H2,(H,22,23,28,29)/t14-,16-,17-,19-/m1/s1
InChIKeyUHNHYRHTVPXCEQ-KLICCBINSA-N
MW447.44 g/mol
LogP0.43
Rot. Bonds6

About cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate

cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate (PubChem CID 54353589) has the molecular formula C21H25N3O8 and a molecular weight of 447.44 g/mol. Its IUPAC name is cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate.

Molecular Properties

Compound Namecyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate
PubChem CID54353589
Molecular FormulaC21H25N3O8
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Namecyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate
SMILESC#Cc1cn([C@@H]2O[C@H](CC(=O)OC3CCC3)[C@@H](O)[C@H]2O)c(=O)nc1NC(=O)OC1CCC1
InChIInChI=1S/C21H25N3O8/c1-2-11-10-24(20(28)22-18(11)23-21(29)31-13-7-4-8-13)19-17(27)16(26)14(32-19)9-15(25)30-12-5-3-6-12/h1,10,12-14,16-17,19,26-27H,3-9H2,(H,22,23,28,29)/t14-,16-,17-,19-/m1/s1
InChIKeyUHNHYRHTVPXCEQ-KLICCBINSA-N
XLogP0.43
TPSA149.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate 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
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
hexyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 57054836
octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 57216826
[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
2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 57303560
[[(2S,3R,4S,5S)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46833783
[(2R,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18397426
5-ethynyl-4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87409510
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805
prop-2-enyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 101160207

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate?
The IUPAC name of cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate (CID 54353589) is cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate.
What is the SMILES notation for cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate?
The canonical SMILES for cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate is C#Cc1cn([C@@H]2O[C@H](CC(=O)OC3CCC3)[C@@H](O)[C@H]2O)c(=O)nc1NC(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate?
The InChIKey is UHNHYRHTVPXCEQ-KLICCBINSA-N. The full InChI is InChI=1S/C21H25N3O8/c1-2-11-10-24(20(28)22-18(11)23-21(29)31-13-7-4-8-13)19-17(27)16(26)14(32-19)9-15(25)30-12-5-3-6-12/h1,10,12-14,16-17,19,26-27H,3-9H2,(H,22,23,28,29)/t14-,16-,17-,19-/m1/s1.
What are the key properties of cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate?
cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate has a molecular weight of 447.44 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate is sourced from PubChem (CID 54353589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).