[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

C19H17N4O7P — CID 67987084

IUPAC[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESCc1nc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)no1
InChIInChI=1S/C19H17N4O7P/c1-10-21-18(22-30-10)14-4-2-12(8-20-14)11-3-5-15-13(6-11)7-16-17(9-28-31(25,26)27)29-19(24)23(15)16/h2-6,8,16-17H,7,9H2,1H3,(H2,25,26,27)/t16-,17-/m0/s1
InChIKeyONARILFDTOTPOA-IRXDYDNUSA-N
MW444.34 g/mol
LogP2.47
Rot. Bonds5

About [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate

[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (PubChem CID 67987084) has the molecular formula C19H17N4O7P and a molecular weight of 444.34 g/mol. Its IUPAC name is [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
PubChem CID67987084
Molecular FormulaC19H17N4O7P
Molecular Weight444.34 g/mol
Exact Mass444.08
IUPAC Name[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
SMILESCc1nc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)no1
InChIInChI=1S/C19H17N4O7P/c1-10-21-18(22-30-10)14-4-2-12(8-20-14)11-3-5-15-13(6-11)7-16-17(9-28-31(25,26)27)29-19(24)23(15)16/h2-6,8,16-17H,7,9H2,1H3,(H2,25,26,27)/t16-,17-/m0/s1
InChIKeyONARILFDTOTPOA-IRXDYDNUSA-N
XLogP2.47
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

N-[[(3S)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25066096
3-(dimethylphosphoryloxymethyl)-6-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91234256
sodium [(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl hydrogen phosphate
CID 59243409
3-(dimethylphosphoryloxymethyl)-6-[6-(3-methyltriazol-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91524182
[(3R,3aS)-6-[6-(1-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium
CID 70908382
(3R,3aS)-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(1,2-oxazol-3-yloxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67987075
[6-[4-(2-methyltriazol-4-yl)cyclohepta-1,3,6-trien-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
CID 90772651
(3R,3aS)-7-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide
CID 71681546
6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(nitrosomethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91162427
6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91061473
N-[[3-[2-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71064248
[(3R,3aS)-7-fluoro-1-oxo-6-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate
CID 59243331

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The IUPAC name of [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate (CID 67987084) is [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is Cc1nc(-c2ccc(-c3ccc4c(c3)C[C@H]3[C@H](COP(=O)(O)O)OC(=O)N43)cn2)no1.
What is the InChIKey of [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
The InChIKey is ONARILFDTOTPOA-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H17N4O7P/c1-10-21-18(22-30-10)14-4-2-12(8-20-14)11-3-5-15-13(6-11)7-16-17(9-28-31(25,26)27)29-19(24)23(15)16/h2-6,8,16-17H,7,9H2,1H3,(H2,25,26,27)/t16-,17-/m0/s1.
What are the key properties of [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate?
[(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate has a molecular weight of 444.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-6-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 67987084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).