[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

C20H21N6O6P — CID 59243321

IUPAC[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESO=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)ccc3N12
InChIInChI=1S/C20H21N6O6P/c27-20-26-17-4-2-12(5-14(17)6-18(26)19(32-20)11-31-33(28,29)30)13-1-3-15(22-7-13)8-21-9-16-10-23-25-24-16/h1-5,7,10,18-19,21H,6,8-9,11H2,(H,23,24,25)(H2,28,29,30)/t18-,19-/m0/s1
InChIKeyUQOQCBILUSMPQE-OALUTQOASA-N
MW472.40 g/mol
LogP1.52
Rot. Bonds8

About [(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (PubChem CID 59243321) has the molecular formula C20H21N6O6P and a molecular weight of 472.40 g/mol. Its IUPAC name is [(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
PubChem CID59243321
Molecular FormulaC20H21N6O6P
Molecular Weight472.40 g/mol
Exact Mass472.13
IUPAC Name[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESO=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)ccc3N12
InChIInChI=1S/C20H21N6O6P/c27-20-26-17-4-2-12(5-14(17)6-18(26)19(32-20)11-31-33(28,29)30)13-1-3-15(22-7-13)8-21-9-16-10-23-25-24-16/h1-5,7,10,18-19,21H,6,8-9,11H2,(H,23,24,25)(H2,28,29,30)/t18-,19-/m0/s1
InChIKeyUQOQCBILUSMPQE-OALUTQOASA-N
XLogP1.52
TPSA162.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (CID 59243321) is [(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is O=C1O[C@@H](COP(=O)(O)O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)ccc3N12.
What is the InChIKey of [(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The InChIKey is UQOQCBILUSMPQE-OALUTQOASA-N. The full InChI is InChI=1S/C20H21N6O6P/c27-20-26-17-4-2-12(5-14(17)6-18(26)19(32-20)11-31-33(28,29)30)13-1-3-15(22-7-13)8-21-9-16-10-23-25-24-16/h1-5,7,10,18-19,21H,6,8-9,11H2,(H,23,24,25)(H2,28,29,30)/t18-,19-/m0/s1.
What are the key properties of [(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
[(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate has a molecular weight of 472.40 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-1-oxo-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 59243321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).