6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide

C18H29N5O5 — CID 70956271

IUPAC6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide
SMILESNCCCCCC(=O)NC/C=C/c1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C18H29N5O5/c19-7-3-1-2-6-15(26)21-8-4-5-12-10-23(18(27)22-17(12)20)16-9-13(25)14(11-24)28-16/h4-5,10,13-14,16,24-25H,1-3,6-9,11,19H2,(H,21,26)(H2,20,22,27)/b5-4+/t13?,14-,16-/m1/s1
InChIKeyGWOBGOQJHZLEQU-FAIRWNPJSA-N
MW395.46 g/mol
LogP-0.89
Rot. Bonds10

About 6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide

6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide (PubChem CID 70956271) has the molecular formula C18H29N5O5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide
PubChem CID70956271
Molecular FormulaC18H29N5O5
Molecular Weight395.46 g/mol
Exact Mass395.22
IUPAC Name6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide
SMILESNCCCCCC(=O)NC/C=C/c1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C18H29N5O5/c19-7-3-1-2-6-15(26)21-8-4-5-12-10-23(18(27)22-17(12)20)16-9-13(25)14(11-24)28-16/h4-5,10,13-14,16,24-25H,1-3,6-9,11,19H2,(H,21,26)(H2,20,22,27)/b5-4+/t13?,14-,16-/m1/s1
InChIKeyGWOBGOQJHZLEQU-FAIRWNPJSA-N
XLogP-0.89
TPSA165.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide with MolForge

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Related Compounds

4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10283421
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
tetralithium;[[[5-[4-amino-5-[3-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323275
4-amino-5-[(E)-3-aminoprop-1-enyl]-1-(4-hydroxy-5-methyloxolan-2-yl)pyrimidin-2-one
CID 143552213
[[(2R,3S,5R)-5-[5-[(E)-3-(6-aminohexanoylamino)prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101078093
[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 86280302
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylic acid
CID 23112726
4-amino-5-(3-aminoprop-1-enyl)-1-[4-hydroxy-5-(tritiophosphanyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90974054
4-amino-5-(2-aminoethylsulfanylmethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 77175640

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide?
The IUPAC name of 6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide (CID 70956271) is 6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide.
What is the SMILES notation for 6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide?
The canonical SMILES for 6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide is NCCCCCC(=O)NC/C=C/c1cn([C@H]2CC(O)[C@@H](CO)O2)c(=O)nc1N.
What is the InChIKey of 6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide?
The InChIKey is GWOBGOQJHZLEQU-FAIRWNPJSA-N. The full InChI is InChI=1S/C18H29N5O5/c19-7-3-1-2-6-15(26)21-8-4-5-12-10-23(18(27)22-17(12)20)16-9-13(25)14(11-24)28-16/h4-5,10,13-14,16,24-25H,1-3,6-9,11,19H2,(H,21,26)(H2,20,22,27)/b5-4+/t13?,14-,16-/m1/s1.
What are the key properties of 6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide?
6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide has a molecular weight of 395.46 g/mol, XLogP of -0.89, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]hexanamide is sourced from PubChem (CID 70956271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).