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

C14H17N3O6 — CID 54029608

IUPACethyl 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)OCC
InChIInChI=1S/C14H17N3O6/c1-4-8-6-17(12-10(19)9(18)7(3)23-12)13(20)15-11(8)16-14(21)22-5-2/h1,6-7,9-10,12,18-19H,5H2,2-3H3,(H,15,16,20,21)/t7-,9-,10-,12-/m1/s1
InChIKeyLEQOCNBKSZAKSM-UGKPPGOTSA-N
MW323.31 g/mol
LogP-0.57
Rot. Bonds3

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

ethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate (PubChem CID 54029608) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is ethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
PubChem CID54029608
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Nameethyl 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)OCC
InChIInChI=1S/C14H17N3O6/c1-4-8-6-17(12-10(19)9(18)7(3)23-12)13(20)15-11(8)16-14(21)22-5-2/h1,6-7,9-10,12,18-19H,5H2,2-3H3,(H,15,16,20,21)/t7-,9-,10-,12-/m1/s1
InChIKeyLEQOCNBKSZAKSM-UGKPPGOTSA-N
XLogP-0.57
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

hexyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 57054836
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
[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
2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 57303560
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
3-ethoxypropyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]carbamate
CID 54119060
cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate
CID 54353589
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
2-propylpentyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 57268996
3-methylbutyl N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 71435392
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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate (CID 54029608) is ethyl 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 ethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for ethyl 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)OCC.
What is the InChIKey of ethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is LEQOCNBKSZAKSM-UGKPPGOTSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-4-8-6-17(12-10(19)9(18)7(3)23-12)13(20)15-11(8)16-14(21)22-5-2/h1,6-7,9-10,12,18-19H,5H2,2-3H3,(H,15,16,20,21)/t7-,9-,10-,12-/m1/s1.
What are the key properties of ethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
ethyl 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 323.31 g/mol, XLogP of -0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 54029608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).