[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid

C16H17N5O6 — CID 166731816

IUPAC[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid
SMILESCC1(C)O[C@H]2[C@H](c3ccc4c(NC(=O)O)ncnn34)O[C@](C#N)(CO)[C@H]2O1
InChIInChI=1S/C16H17N5O6/c1-15(2)25-11-10(26-16(5-17,6-22)12(11)27-15)8-3-4-9-13(20-14(23)24)18-7-19-21(8)9/h3-4,7,10-12,22H,6H2,1-2H3,(H,23,24)(H,18,19,20)/t10-,11-,12-,16+/m0/s1
InChIKeyOPWIKVPCBRNGCE-CENBSLRLSA-N
MW375.34 g/mol
LogP0.67
Rot. Bonds3

About [7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid

[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid (PubChem CID 166731816) has the molecular formula C16H17N5O6 and a molecular weight of 375.34 g/mol. Its IUPAC name is [7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid.

Molecular Properties

Compound Name[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid
PubChem CID166731816
Molecular FormulaC16H17N5O6
Molecular Weight375.34 g/mol
Exact Mass375.12
IUPAC Name[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid
SMILESCC1(C)O[C@H]2[C@H](c3ccc4c(NC(=O)O)ncnn34)O[C@](C#N)(CO)[C@H]2O1
InChIInChI=1S/C16H17N5O6/c1-15(2)25-11-10(26-16(5-17,6-22)12(11)27-15)8-3-4-9-13(20-14(23)24)18-7-19-21(8)9/h3-4,7,10-12,22H,6H2,1-2H3,(H,23,24)(H,18,19,20)/t10-,11-,12-,16+/m0/s1
InChIKeyOPWIKVPCBRNGCE-CENBSLRLSA-N
XLogP0.67
TPSA151.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid?
The IUPAC name of [7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid (CID 166731816) is [7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid.
What is the SMILES notation for [7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid?
The canonical SMILES for [7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid is CC1(C)O[C@H]2[C@H](c3ccc4c(NC(=O)O)ncnn34)O[C@](C#N)(CO)[C@H]2O1.
What is the InChIKey of [7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid?
The InChIKey is OPWIKVPCBRNGCE-CENBSLRLSA-N. The full InChI is InChI=1S/C16H17N5O6/c1-15(2)25-11-10(26-16(5-17,6-22)12(11)27-15)8-3-4-9-13(20-14(23)24)18-7-19-21(8)9/h3-4,7,10-12,22H,6H2,1-2H3,(H,23,24)(H,18,19,20)/t10-,11-,12-,16+/m0/s1.
What are the key properties of [7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid?
[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid has a molecular weight of 375.34 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid is sourced from PubChem (CID 166731816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).