N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid

C15H17N5O6 — CID 163341810

IUPACN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid
SMILESO=C(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1ccccc1-c1nn[nH]n1.O=CO
InChIInChI=1S/C14H15N5O4.CH2O2/c20-10-6-23-11-9(5-22-12(10)11)15-14(21)8-4-2-1-3-7(8)13-16-18-19-17-13;2-1-3/h1-4,9-12,20H,5-6H2,(H,15,21)(H,16,17,18,19);1H,(H,2,3)/t9-,10-,11-,12-;/m1./s1
InChIKeyYVRKBIGVXCJAHX-ZSMCIIQFSA-N
MW363.33 g/mol
LogP-1.18
Rot. Bonds3

About N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid

N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid (PubChem CID 163341810) has the molecular formula C15H17N5O6 and a molecular weight of 363.33 g/mol. Its IUPAC name is N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid.

Molecular Properties

Compound NameN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid
PubChem CID163341810
Molecular FormulaC15H17N5O6
Molecular Weight363.33 g/mol
Exact Mass363.12
IUPAC NameN-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid
SMILESO=C(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1ccccc1-c1nn[nH]n1.O=CO
InChIInChI=1S/C14H15N5O4.CH2O2/c20-10-6-23-11-9(5-22-12(10)11)15-14(21)8-4-2-1-3-7(8)13-16-18-19-17-13;2-1-3/h1-4,9-12,20H,5-6H2,(H,15,21)(H,16,17,18,19);1H,(H,2,3)/t9-,10-,11-,12-;/m1./s1
InChIKeyYVRKBIGVXCJAHX-ZSMCIIQFSA-N
XLogP-1.18
TPSA159.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid?
The IUPAC name of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid (CID 163341810) is N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid.
What is the SMILES notation for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid?
The canonical SMILES for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid is O=C(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1ccccc1-c1nn[nH]n1.O=CO.
What is the InChIKey of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid?
The InChIKey is YVRKBIGVXCJAHX-ZSMCIIQFSA-N. The full InChI is InChI=1S/C14H15N5O4.CH2O2/c20-10-6-23-11-9(5-22-12(10)11)15-14(21)8-4-2-1-3-7(8)13-16-18-19-17-13;2-1-3/h1-4,9-12,20H,5-6H2,(H,15,21)(H,16,17,18,19);1H,(H,2,3)/t9-,10-,11-,12-;/m1./s1.
What are the key properties of N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid?
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid has a molecular weight of 363.33 g/mol, XLogP of -1.18, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(2H-tetrazol-5-yl)benzamide;formic acid is sourced from PubChem (CID 163341810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).