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

C20H29N3O6 — CID 57216826

IUPACoctan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
SMILESC#Cc1cn([C@@H]2O[C@H](C)C(O)C2O)c(=O)nc1NC(=O)OC(C)CCCCCC
InChIInChI=1S/C20H29N3O6/c1-5-7-8-9-10-12(3)28-20(27)22-17-14(6-2)11-23(19(26)21-17)18-16(25)15(24)13(4)29-18/h2,11-13,15-16,18,24-25H,5,7-10H2,1,3-4H3,(H,21,22,26,27)/t12?,13-,15?,16?,18-/m1/s1
InChIKeySJDWQJLATWEEPF-QVWKRCNBSA-N
MW407.47 g/mol
LogP1.77
Rot. Bonds8

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

octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate (PubChem CID 57216826) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameoctan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
PubChem CID57216826
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Nameoctan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
SMILESC#Cc1cn([C@@H]2O[C@H](C)C(O)C2O)c(=O)nc1NC(=O)OC(C)CCCCCC
InChIInChI=1S/C20H29N3O6/c1-5-7-8-9-10-12(3)28-20(27)22-17-14(6-2)11-23(19(26)21-17)18-16(25)15(24)13(4)29-18/h2,11-13,15-16,18,24-25H,5,7-10H2,1,3-4H3,(H,21,22,26,27)/t12?,13-,15?,16?,18-/m1/s1
InChIKeySJDWQJLATWEEPF-QVWKRCNBSA-N
XLogP1.77
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
ethyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 54029608
pentan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 69347499
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
2-phenylsulfanylethyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
CID 57303560
cyclobutyl 2-[(2R,3S,4R,5R)-5-[4-(cyclobutyloxycarbonylamino)-5-ethynyl-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]acetate
CID 54353589
[(Z)-octadec-9-enyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 46209573
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
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-(2-methylpentylamino)pyrimidin-2-one
CID 57073808

Frequently Asked Questions

What is the IUPAC name of octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate (CID 57216826) is octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for octan-2-yl N-[1-[(2R,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(O)C2O)c(=O)nc1NC(=O)OC(C)CCCCCC.
What is the InChIKey of octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is SJDWQJLATWEEPF-QVWKRCNBSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-5-7-8-9-10-12(3)28-20(27)22-17-14(6-2)11-23(19(26)21-17)18-16(25)15(24)13(4)29-18/h2,11-13,15-16,18,24-25H,5,7-10H2,1,3-4H3,(H,21,22,26,27)/t12?,13-,15?,16?,18-/m1/s1.
What are the key properties of octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 57216826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).