[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate

C19H24N4O6 — CID 170197137

IUPAC[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate
SMILESC[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(OC(=O)OCC3CCCC3)[C@]2(O)[C@H]1O
InChIInChI=1S/C19H24N4O6/c1-18(12-7-6-11-15(20)21-9-22-23(11)12)16(24)19(26)13(14(19)29-18)28-17(25)27-8-10-4-2-3-5-10/h6-7,9-10,13-14,16,24,26H,2-5,8H2,1H3,(H2,20,21,22)/t13?,14-,16+,18+,19-/m1/s1
InChIKeyMYOQKJQZLGREMI-ZSUQLIOTSA-N
MW404.42 g/mol
LogP0.74
Rot. Bonds4

About [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate

[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate (PubChem CID 170197137) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate.

Molecular Properties

Compound Name[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate
PubChem CID170197137
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate
SMILESC[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(OC(=O)OCC3CCCC3)[C@]2(O)[C@H]1O
InChIInChI=1S/C19H24N4O6/c1-18(12-7-6-11-15(20)21-9-22-23(11)12)16(24)19(26)13(14(19)29-18)28-17(25)27-8-10-4-2-3-5-10/h6-7,9-10,13-14,16,24,26H,2-5,8H2,1H3,(H2,20,21,22)/t13?,14-,16+,18+,19-/m1/s1
InChIKeyMYOQKJQZLGREMI-ZSUQLIOTSA-N
XLogP0.74
TPSA141.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate with MolForge

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Related Compounds

[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexylmethyl carbonate
CID 170197741
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2-ethylbutanoate
CID 174263502
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2-propylpentanoate
CID 167006671
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] cyclohexanecarboxylate
CID 167006325
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
CID 169174205
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate
CID 170200927
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate
CID 167081646
cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate
CID 169043012
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(4,4-difluorocyclohexyl)acetate
CID 170056841
[(1R,3R,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-oxo-sulfanylphosphanium
CID 167057289
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate
CID 169042946
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(2-cyanobenzoyl)amino]-3-octadecoxypropyl] hydrogen phosphate
CID 163259977

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate?
The IUPAC name of [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate (CID 170197137) is [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate.
What is the SMILES notation for [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate?
The canonical SMILES for [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate is C[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(OC(=O)OCC3CCCC3)[C@]2(O)[C@H]1O.
What is the InChIKey of [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate?
The InChIKey is MYOQKJQZLGREMI-ZSUQLIOTSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-18(12-7-6-11-15(20)21-9-22-23(11)12)16(24)19(26)13(14(19)29-18)28-17(25)27-8-10-4-2-3-5-10/h6-7,9-10,13-14,16,24,26H,2-5,8H2,1H3,(H2,20,21,22)/t13?,14-,16+,18+,19-/m1/s1.
What are the key properties of [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate?
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate has a molecular weight of 404.42 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentylmethyl carbonate is sourced from PubChem (CID 170197137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).