(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc

C38H36Cl2N10O9Zn — CID 163735118

IUPAC(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc
SMILESCl[Zn]Cl.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@H]2OC(c3ccccc3)O[C@H]21.O=Cc1ccccc1
InChIInChI=1S/C19H17N5O4.C12H13N5O4.C7H6O.2ClH.Zn/c20-9-19(14-7-6-12-17(21)22-10-23-24(12)14)16-15(13(8-25)28-19)26-18(27-16)11-4-2-1-3-5-11;13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8;8-6-7-4-2-1-3-5-7;;;/h1-7,10,13,15-16,18,25H,8H2,(H2,21,22,23);1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16);1-6H;2*1H;/q;;;;;+2/p-2/t13-,15-,16-,18?,19+;7-,9-,10-,12+;;;;/m11..../s1
InChIKeyLCXSLWHFALVWNQ-FKTUQWEMSA-L
MW913.06 g/mol
LogP1.92
Rot. Bonds6

About (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc

(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc (PubChem CID 163735118) has the molecular formula C38H36Cl2N10O9Zn and a molecular weight of 913.06 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc
PubChem CID163735118
Molecular FormulaC38H36Cl2N10O9Zn
Molecular Weight913.06 g/mol
Exact Mass910.13
IUPAC Name(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc
SMILESCl[Zn]Cl.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@H]2OC(c3ccccc3)O[C@H]21.O=Cc1ccccc1
InChIInChI=1S/C19H17N5O4.C12H13N5O4.C7H6O.2ClH.Zn/c20-9-19(14-7-6-12-17(21)22-10-23-24(12)14)16-15(13(8-25)28-19)26-18(27-16)11-4-2-1-3-5-11;13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8;8-6-7-4-2-1-3-5-7;;;/h1-7,10,13,15-16,18,25H,8H2,(H2,21,22,23);1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16);1-6H;2*1H;/q;;;;;+2/p-2/t13-,15-,16-,18?,19+;7-,9-,10-,12+;;;;/m11..../s1
InChIKeyLCXSLWHFALVWNQ-FKTUQWEMSA-L
XLogP1.92
TPSA294.91 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.06
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc with MolForge

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Related Compounds

(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 167006293
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl cyclobutanecarboxylate;(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclobutanecarboxylate;cyclobutanecarboxylic acid
CID 163507463
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzoyloxy-5-cyano-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 172874216
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 166808306
amino-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methylamino]phosphinic acid
CID 155339349
(2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 121313150
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate
CID 170229753
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pyrimidin-2-yl carbonate
CID 169042954
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 174116898
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate;(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;acetonitrile;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate;hydrochloride
CID 163726528

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc?
The IUPAC name of (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc (CID 163735118) is (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc.
What is the SMILES notation for (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc?
The canonical SMILES for (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc is Cl[Zn]Cl.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O.N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@H]2OC(c3ccccc3)O[C@H]21.O=Cc1ccccc1.
What is the InChIKey of (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc?
The InChIKey is LCXSLWHFALVWNQ-FKTUQWEMSA-L. The full InChI is InChI=1S/C19H17N5O4.C12H13N5O4.C7H6O.2ClH.Zn/c20-9-19(14-7-6-12-17(21)22-10-23-24(12)14)16-15(13(8-25)28-19)26-18(27-16)11-4-2-1-3-5-11;13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8;8-6-7-4-2-1-3-5-7;;;/h1-7,10,13,15-16,18,25H,8H2,(H2,21,22,23);1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16);1-6H;2*1H;/q;;;;;+2/p-2/t13-,15-,16-,18?,19+;7-,9-,10-,12+;;;;/m11..../s1.
What are the key properties of (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc?
(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc has a molecular weight of 913.06 g/mol, XLogP of 1.92, 6 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;benzaldehyde;dichlorozinc is sourced from PubChem (CID 163735118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).