[7-[(3aS,6S,6aS)-4,4-bis(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

C16H20N4O7 — CID 118060958

IUPAC[7-[(3aS,6S,6aS)-4,4-bis(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)OC(CO)(CO)[C@H]2O1
InChIInChI=1S/C16H20N4O7/c1-15(2)25-11-10(26-16(5-21,6-22)12(11)27-15)8-3-4-9-13(19-14(23)24)17-7-18-20(8)9/h3-4,7,10-12,21-22H,5-6H2,1-2H3,(H,23,24)(H,17,18,19)/t10-,11-,12-/m0/s1
InChIKeyREAFGAKCOAVFGS-SRVKXCTJSA-N
MW380.36 g/mol
LogP0.13
Rot. Bonds4

About [7-[(3aS,6S,6aS)-4,4-bis(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,6S,6aS)-4,4-bis(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 118060958) has the molecular formula C16H20N4O7 and a molecular weight of 380.36 g/mol. Its IUPAC name is [7-[(3aS,6S,6aS)-4,4-bis(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,6S,6aS)-4,4-bis(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 CID118060958
Molecular FormulaC16H20N4O7
Molecular Weight380.36 g/mol
Exact Mass380.13
IUPAC Name[7-[(3aS,6S,6aS)-4,4-bis(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)OC(CO)(CO)[C@H]2O1
InChIInChI=1S/C16H20N4O7/c1-15(2)25-11-10(26-16(5-21,6-22)12(11)27-15)8-3-4-9-13(19-14(23)24)17-7-18-20(8)9/h3-4,7,10-12,21-22H,5-6H2,1-2H3,(H,23,24)(H,17,18,19)/t10-,11-,12-/m0/s1
InChIKeyREAFGAKCOAVFGS-SRVKXCTJSA-N
XLogP0.13
TPSA147.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [7-[(3aS,6S,6aS)-4,4-bis(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,6S,6aS)-4,4-bis(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,6S,6aS)-4,4-bis(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 118060958) is [7-[(3aS,6S,6aS)-4,4-bis(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,6S,6aS)-4,4-bis(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,6S,6aS)-4,4-bis(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)OC(CO)(CO)[C@H]2O1.
What is the InChIKey of [7-[(3aS,6S,6aS)-4,4-bis(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 REAFGAKCOAVFGS-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H20N4O7/c1-15(2)25-11-10(26-16(5-21,6-22)12(11)27-15)8-3-4-9-13(19-14(23)24)17-7-18-20(8)9/h3-4,7,10-12,21-22H,5-6H2,1-2H3,(H,23,24)(H,17,18,19)/t10-,11-,12-/m0/s1.
What are the key properties of [7-[(3aS,6S,6aS)-4,4-bis(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,6S,6aS)-4,4-bis(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 380.36 g/mol, XLogP of 0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3aS,6S,6aS)-4,4-bis(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 118060958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).