(3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol

C46H74N8O9Si2 — CID 123663708

IUPAC(3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol
SMILESC=CCOC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@](C)(OCC=C)[C@@H]1OCC=C.CC[Si](CC)(CC)OC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@](C)(O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C25H46N4O4Si2.C21H28N4O5/c1-9-34(10-2,11-3)31-17-21-19(7)24(8,33-35(12-4,13-5)14-6)25(30,32-21)22-16-15-20-23(26)27-18-28-29(20)22;1-5-10-27-13-16-18(28-11-6-2)20(4,29-12-7-3)21(26,30-16)17-9-8-15-19(22)23-14-24-25(15)17/h15-16,18-19,21,30H,9-14,17H2,1-8H3,(H2,26,27,28);5-9,14,16,18,26H,1-3,10-13H2,4H3,(H2,22,23,24)/t19-,21-,24-,25?;16-,18-,20-,21?/m11/s1
InChIKeyVIXGHISYNUKTOY-IADMKUSLSA-N
MW939.32 g/mol
LogP6.88
Rot. Bonds23

About (3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol

(3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol (PubChem CID 123663708) has the molecular formula C46H74N8O9Si2 and a molecular weight of 939.32 g/mol. Its IUPAC name is (3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol.

Molecular Properties

Compound Name(3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol
PubChem CID123663708
Molecular FormulaC46H74N8O9Si2
Molecular Weight939.32 g/mol
Exact Mass938.51
IUPAC Name(3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol
SMILESC=CCOC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@](C)(OCC=C)[C@@H]1OCC=C.CC[Si](CC)(CC)OC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@](C)(O[Si](CC)(CC)CC)[C@@H]1C
InChIInChI=1S/C25H46N4O4Si2.C21H28N4O5/c1-9-34(10-2,11-3)31-17-21-19(7)24(8,33-35(12-4,13-5)14-6)25(30,32-21)22-16-15-20-23(26)27-18-28-29(20)22;1-5-10-27-13-16-18(28-11-6-2)20(4,29-12-7-3)21(26,30-16)17-9-8-15-19(22)23-14-24-25(15)17/h15-16,18-19,21,30H,9-14,17H2,1-8H3,(H2,26,27,28);5-9,14,16,18,26H,1-3,10-13H2,4H3,(H2,22,23,24)/t19-,21-,24-,25?;16-,18-,20-,21?/m11/s1
InChIKeyVIXGHISYNUKTOY-IADMKUSLSA-N
XLogP6.88
TPSA217.49 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.32
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol with MolForge

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Related Compounds

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CID 44470274
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CID 164609755
(2S,3R,4S,5R)-2-(4-amino-5-phenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 156011415
(2S,3R,4S,5R)-2-[4-amino-5-(2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 156019369
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 118060897
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
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(2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 131635738
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CID 51040489
(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 51040490

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol?
The IUPAC name of (3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol (CID 123663708) is (3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol.
What is the SMILES notation for (3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol?
The canonical SMILES for (3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol is C=CCOC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@](C)(OCC=C)[C@@H]1OCC=C.CC[Si](CC)(CC)OC[C@H]1OC(O)(c2ccc3c(N)ncnn23)[C@](C)(O[Si](CC)(CC)CC)[C@@H]1C.
What is the InChIKey of (3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol?
The InChIKey is VIXGHISYNUKTOY-IADMKUSLSA-N. The full InChI is InChI=1S/C25H46N4O4Si2.C21H28N4O5/c1-9-34(10-2,11-3)31-17-21-19(7)24(8,33-35(12-4,13-5)14-6)25(30,32-21)22-16-15-20-23(26)27-18-28-29(20)22;1-5-10-27-13-16-18(28-11-6-2)20(4,29-12-7-3)21(26,30-16)17-9-8-15-19(22)23-14-24-25(15)17/h15-16,18-19,21,30H,9-14,17H2,1-8H3,(H2,26,27,28);5-9,14,16,18,26H,1-3,10-13H2,4H3,(H2,22,23,24)/t19-,21-,24-,25?;16-,18-,20-,21?/m11/s1.
What are the key properties of (3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol?
(3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol has a molecular weight of 939.32 g/mol, XLogP of 6.88, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolan-2-ol is sourced from PubChem (CID 123663708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).