[(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

C20H26N4O6 — CID 170197741

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] cyclohexylmethyl carbonate
SMILESC[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(OC(=O)OCC3CCCCC3)[C@]2(O)[C@H]1O
InChIInChI=1S/C20H26N4O6/c1-19(13-8-7-12-16(21)22-10-23-24(12)13)17(25)20(27)14(15(20)30-19)29-18(26)28-9-11-5-3-2-4-6-11/h7-8,10-11,14-15,17,25,27H,2-6,9H2,1H3,(H2,21,22,23)/t14?,15-,17+,19+,20-/m1/s1
InChIKeyUNKFWDDOXCWIIU-QCHRJDJZSA-N
MW418.45 g/mol
LogP1.13
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] cyclohexylmethyl 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] cyclohexylmethyl carbonate (PubChem CID 170197741) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 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] cyclohexylmethyl 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] cyclohexylmethyl carbonate
PubChem CID170197741
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
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] cyclohexylmethyl carbonate
SMILESC[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(OC(=O)OCC3CCCCC3)[C@]2(O)[C@H]1O
InChIInChI=1S/C20H26N4O6/c1-19(13-8-7-12-16(21)22-10-23-24(12)13)17(25)20(27)14(15(20)30-19)29-18(26)28-9-11-5-3-2-4-6-11/h7-8,10-11,14-15,17,25,27H,2-6,9H2,1H3,(H2,21,22,23)/t14?,15-,17+,19+,20-/m1/s1
InChIKeyUNKFWDDOXCWIIU-QCHRJDJZSA-N
XLogP1.13
TPSA141.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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] cyclopentylmethyl carbonate
CID 170197137
[(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
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (1-methylcycloheptyl) carbonate
CID 169042913
[(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

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] cyclohexylmethyl 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] cyclohexylmethyl carbonate (CID 170197741) 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] cyclohexylmethyl 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] cyclohexylmethyl 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] cyclohexylmethyl carbonate is C[C@@]1(c2ccc3c(N)ncnn23)O[C@@H]2C(OC(=O)OCC3CCCCC3)[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] cyclohexylmethyl carbonate?
The InChIKey is UNKFWDDOXCWIIU-QCHRJDJZSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-19(13-8-7-12-16(21)22-10-23-24(12)13)17(25)20(27)14(15(20)30-19)29-18(26)28-9-11-5-3-2-4-6-11/h7-8,10-11,14-15,17,25,27H,2-6,9H2,1H3,(H2,21,22,23)/t14?,15-,17+,19+,20-/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] cyclohexylmethyl 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] cyclohexylmethyl carbonate has a molecular weight of 418.45 g/mol, XLogP of 1.13, 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] cyclohexylmethyl carbonate is sourced from PubChem (CID 170197741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).