[(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate

C19H27N5O4 — CID 169174971

IUPAC[(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate
SMILESC=C/C=C1/C(N)=NC=NN1[C@H]1CCC(C#N)(COC(=O)OCCCCCC)O1
InChIInChI=1S/C19H27N5O4/c1-3-5-6-7-11-26-18(25)27-13-19(12-20)10-9-16(28-19)24-15(8-4-2)17(21)22-14-23-24/h4,8,14,16H,2-3,5-7,9-11,13H2,1H3,(H2,21,22,23)/b15-8-/t16-,19?/m1/s1
InChIKeyGSJOCUBPHFKDNB-YTHCHIGUSA-N
MW389.46 g/mol
LogP2.80
Rot. Bonds9

About [(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate

[(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate (PubChem CID 169174971) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate.

Molecular Properties

Compound Name[(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate
PubChem CID169174971
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name[(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate
SMILESC=C/C=C1/C(N)=NC=NN1[C@H]1CCC(C#N)(COC(=O)OCCCCCC)O1
InChIInChI=1S/C19H27N5O4/c1-3-5-6-7-11-26-18(25)27-13-19(12-20)10-9-16(28-19)24-15(8-4-2)17(21)22-14-23-24/h4,8,14,16H,2-3,5-7,9-11,13H2,1H3,(H2,21,22,23)/b15-8-/t16-,19?/m1/s1
InChIKeyGSJOCUBPHFKDNB-YTHCHIGUSA-N
XLogP2.80
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dodecyl [(2R,5R)-5-[6-[ethyl(methyl)amino]-2-methylpurin-9-yl]-2-ethynyloxolan-2-yl]methyl carbonate
CID 156861162
[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl octadecyl hydrogen phosphite
CID 167477807
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite
CID 167478119
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl hexyl carbonate
CID 169174995
but-3-enyl pentadecyl carbonate
CID 91692457
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
CID 167477529
dodecyl [(2R,5R)-2-ethynyl-5-[2-fluoro-4-(heptanoylamino)-8,9-dihydro-7H-pyrimido[5,4-b]azepin-7-yl]oxolan-2-yl]methyl carbonate
CID 146431295
azane;dioctyl carbonate
CID 174626203

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate?
The IUPAC name of [(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate (CID 169174971) is [(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate.
What is the SMILES notation for [(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate?
The canonical SMILES for [(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate is C=C/C=C1/C(N)=NC=NN1[C@H]1CCC(C#N)(COC(=O)OCCCCCC)O1.
What is the InChIKey of [(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate?
The InChIKey is GSJOCUBPHFKDNB-YTHCHIGUSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-3-5-6-7-11-26-18(25)27-13-19(12-20)10-9-16(28-19)24-15(8-4-2)17(21)22-14-23-24/h4,8,14,16H,2-3,5-7,9-11,13H2,1H3,(H2,21,22,23)/b15-8-/t16-,19?/m1/s1.
What are the key properties of [(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate?
[(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate has a molecular weight of 389.46 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[(6Z)-5-amino-6-prop-2-enylidene-1,2,4-triazin-1-yl]-2-cyanooxolan-2-yl]methyl hexyl carbonate is sourced from PubChem (CID 169174971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).