octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C18H28N6O7 — CID 141242732

IUPACoctyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCCOC(=O)Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C18H28N6O7/c1-2-3-4-5-6-7-10-30-17(29)21-12-8-9-24(16(28)20-12)15-13(26)14(27)18(11-25,31-15)22-23-19/h8-9,13-15,25-27H,2-7,10-11H2,1H3,(H,20,21,28,29)/t13-,14-,15+,18+/m0/s1
InChIKeyFVTCUZIEHDNKJJ-OIPACUDHSA-N
MW440.46 g/mol
LogP1.40
Rot. Bonds11

About octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 141242732) has the molecular formula C18H28N6O7 and a molecular weight of 440.46 g/mol. Its IUPAC name is octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameoctyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID141242732
Molecular FormulaC18H28N6O7
Molecular Weight440.46 g/mol
Exact Mass440.20
IUPAC Nameoctyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCCCCOC(=O)Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C18H28N6O7/c1-2-3-4-5-6-7-10-30-17(29)21-12-8-9-24(16(28)20-12)15-13(26)14(27)18(11-25,31-15)22-23-19/h8-9,13-15,25-27H,2-7,10-11H2,1H3,(H,20,21,28,29)/t13-,14-,15+,18+/m0/s1
InChIKeyFVTCUZIEHDNKJJ-OIPACUDHSA-N
XLogP1.40
TPSA191.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[1-[5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]propanamide
CID 22593593
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
4-amino-1-[(2R,3R,4S)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134566224
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 91164754
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl pentanoate
CID 175678131
pentyl N-[1-[(2R,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 165408700
heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 129048342
4-amino-1-[5-azido-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 22677591
4-amino-1-[(2R,3R,4S,5R)-5-azido-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 23519654
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 71101442
4-amino-1-[(3S,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013899
4-amino-1-[(2R,3R,4S,5R)-5-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 59989916

Frequently Asked Questions

What is the IUPAC name of octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 141242732) is octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is CCCCCCCCOC(=O)Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is FVTCUZIEHDNKJJ-OIPACUDHSA-N. The full InChI is InChI=1S/C18H28N6O7/c1-2-3-4-5-6-7-10-30-17(29)21-12-8-9-24(16(28)20-12)15-13(26)14(27)18(11-25,31-15)22-23-19/h8-9,13-15,25-27H,2-7,10-11H2,1H3,(H,20,21,28,29)/t13-,14-,15+,18+/m0/s1.
What are the key properties of octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 440.46 g/mol, XLogP of 1.40, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-[1-[(2R,3S,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 141242732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).