(4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane

C12H16N3O6P — CID 118719189

IUPAC(4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane
SMILESN.O=P1(O)OC[C@H]2O[C@@H](n3cc4ccccc4n3)[C@H](O)[C@@H]2O1
InChIInChI=1S/C12H13N2O6P.H3N/c15-10-11-9(6-18-21(16,17)20-11)19-12(10)14-5-7-3-1-2-4-8(7)13-14;/h1-5,9-12,15H,6H2,(H,16,17);1H3/t9-,10-,11-,12-;/m1./s1
InChIKeyQUCTZUFZTLMXSJ-ZSMCIIQFSA-N
MW329.25 g/mol
LogP0.97
Rot. Bonds1

About (4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane

(4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane (PubChem CID 118719189) has the molecular formula C12H16N3O6P and a molecular weight of 329.25 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane.

Molecular Properties

Compound Name(4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane
PubChem CID118719189
Molecular FormulaC12H16N3O6P
Molecular Weight329.25 g/mol
Exact Mass329.08
IUPAC Name(4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane
SMILESN.O=P1(O)OC[C@H]2O[C@@H](n3cc4ccccc4n3)[C@H](O)[C@@H]2O1
InChIInChI=1S/C12H13N2O6P.H3N/c15-10-11-9(6-18-21(16,17)20-11)19-12(10)14-5-7-3-1-2-4-8(7)13-14;/h1-5,9-12,15H,6H2,(H,16,17);1H3/t9-,10-,11-,12-;/m1./s1
InChIKeyQUCTZUFZTLMXSJ-ZSMCIIQFSA-N
XLogP0.97
TPSA138.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane?
The IUPAC name of (4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane (CID 118719189) is (4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane.
What is the SMILES notation for (4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane?
The canonical SMILES for (4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane is N.O=P1(O)OC[C@H]2O[C@@H](n3cc4ccccc4n3)[C@H](O)[C@@H]2O1.
What is the InChIKey of (4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane?
The InChIKey is QUCTZUFZTLMXSJ-ZSMCIIQFSA-N. The full InChI is InChI=1S/C12H13N2O6P.H3N/c15-10-11-9(6-18-21(16,17)20-11)19-12(10)14-5-7-3-1-2-4-8(7)13-14;/h1-5,9-12,15H,6H2,(H,16,17);1H3/t9-,10-,11-,12-;/m1./s1.
What are the key properties of (4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane?
(4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane has a molecular weight of 329.25 g/mol, XLogP of 0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,7aS)-2-hydroxy-6-indazol-2-yl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane is sourced from PubChem (CID 118719189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).