(2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol

C17H23N5O3 — CID 155228296

IUPAC(2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESC=Cc1nc(NC2CCCC2)c2ncc([C@@H]3O[C@H](CO)C[C@H]3O)n2n1
InChIInChI=1S/C17H23N5O3/c1-2-14-20-16(19-10-5-3-4-6-10)17-18-8-12(22(17)21-14)15-13(24)7-11(9-23)25-15/h2,8,10-11,13,15,23-24H,1,3-7,9H2,(H,19,20,21)/t11-,13+,15-/m0/s1
InChIKeyMGTJDOLFUDMPLD-LNSITVRQSA-N
MW345.40 g/mol
LogP1.30
Rot. Bonds5

About (2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol

(2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 155228296) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
PubChem CID155228296
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESC=Cc1nc(NC2CCCC2)c2ncc([C@@H]3O[C@H](CO)C[C@H]3O)n2n1
InChIInChI=1S/C17H23N5O3/c1-2-14-20-16(19-10-5-3-4-6-10)17-18-8-12(22(17)21-14)15-13(24)7-11(9-23)25-15/h2,8,10-11,13,15,23-24H,1,3-7,9H2,(H,19,20,21)/t11-,13+,15-/m0/s1
InChIKeyMGTJDOLFUDMPLD-LNSITVRQSA-N
XLogP1.30
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol (CID 155228296) is (2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol is C=Cc1nc(NC2CCCC2)c2ncc([C@@H]3O[C@H](CO)C[C@H]3O)n2n1.
What is the InChIKey of (2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is MGTJDOLFUDMPLD-LNSITVRQSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-2-14-20-16(19-10-5-3-4-6-10)17-18-8-12(22(17)21-14)15-13(24)7-11(9-23)25-15/h2,8,10-11,13,15,23-24H,1,3-7,9H2,(H,19,20,21)/t11-,13+,15-/m0/s1.
What are the key properties of (2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol?
(2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 345.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 155228296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).