(3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H20ClN5O4 — CID 155228153

IUPAC(3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(c2cnc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20ClN5O4/c16-15-19-13(18-7-3-1-2-4-7)14-17-5-8(21(14)20-15)12-11(24)10(23)9(6-22)25-12/h5,7,9-12,22-24H,1-4,6H2,(H,18,19,20)/t9?,10-,11-,12?/m1/s1
InChIKeyJHYZOQJHURAWFH-BFUDSRACSA-N
MW369.81 g/mol
LogP0.29
Rot. Bonds4

About (3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 155228153) has the molecular formula C15H20ClN5O4 and a molecular weight of 369.81 g/mol. Its IUPAC name is (3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID155228153
Molecular FormulaC15H20ClN5O4
Molecular Weight369.81 g/mol
Exact Mass369.12
IUPAC Name(3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(c2cnc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20ClN5O4/c16-15-19-13(18-7-3-1-2-4-7)14-17-5-8(21(14)20-15)12-11(24)10(23)9(6-22)25-12/h5,7,9-12,22-24H,1-4,6H2,(H,18,19,20)/t9?,10-,11-,12?/m1/s1
InChIKeyJHYZOQJHURAWFH-BFUDSRACSA-N
XLogP0.29
TPSA125.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 165176214
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
[(2R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid
CID 155228128
(2S,3R,5S)-2-[4-(cyclopentylamino)-2-ethenylimidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 155228296
[[5-[2-chloro-4-(cyclohexylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
CID 155228233
[[(2R,3S,4R,5S)-5-[2-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155222838
(2S,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)imidazo[1,5-b]pyridazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 165176206
2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 123636704
[[(2R,3S,4R,5S)-5-[2-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155211977
[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne
CID 165035482
[[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164804970

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 155228153) is (3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OCC1OC(c2cnc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is JHYZOQJHURAWFH-BFUDSRACSA-N. The full InChI is InChI=1S/C15H20ClN5O4/c16-15-19-13(18-7-3-1-2-4-7)14-17-5-8(21(14)20-15)12-11(24)10(23)9(6-22)25-12/h5,7,9-12,22-24H,1-4,6H2,(H,18,19,20)/t9?,10-,11-,12?/m1/s1.
What are the key properties of (3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 369.81 g/mol, XLogP of 0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 155228153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).