sodium [(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 hydrogen phosphate

C20H20N6NaO6P — CID 59243324

IUPACsodium [(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 hydrogen phosphate
SMILESO=C1O[C@@H](COP(=O)([O-])O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)ccc3N12.[Na+]
InChIInChI=1S/C20H21N6O6P.Na/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);/q;+1/p-1/t18-,19-;/m0./s1
InChIKeyGPTUHHUPDIARJZ-HLRBRJAUSA-M
MW494.38 g/mol
LogP-2.11
Rot. Bonds8

About sodium [(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 hydrogen phosphate

sodium [(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 hydrogen phosphate (PubChem CID 59243324) has the molecular formula C20H20N6NaO6P and a molecular weight of 494.38 g/mol. Its IUPAC name is sodium [(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 hydrogen phosphate.

Molecular Properties

Compound Namesodium [(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 hydrogen phosphate
PubChem CID59243324
Molecular FormulaC20H20N6NaO6P
Molecular Weight494.38 g/mol
Exact Mass494.11
IUPAC Namesodium [(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 hydrogen phosphate
SMILESO=C1O[C@@H](COP(=O)([O-])O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)ccc3N12.[Na+]
InChIInChI=1S/C20H21N6O6P.Na/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);/q;+1/p-1/t18-,19-;/m0./s1
InChIKeyGPTUHHUPDIARJZ-HLRBRJAUSA-M
XLogP-2.11
TPSA165.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium [(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 hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

[3-[5-[2-Fluoro-4-[2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl dihydrogen phosphate
CID 18443014
[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl phosphate
CID 58653767
[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl dihydrogen phosphate
CID 58653768
[(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
(3S,3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969653
[(5S)-3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl dihydrogen phosphate
CID 69151746
(3S,3aS)-3-ethyl-7-fluoro-6-[6-[(2H-triazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 70902222
[(3R,3aS)-7-fluoro-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 70908353
[(3R,3aS)-6-[6-[4-(fluoromethyl)triazol-1-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methoxy-trihydroxyphosphanium
CID 70908458
(3aS)-7-fluoro-6-[6-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 89241288
6-[6-[[(3-diazenyl-2-iminopropyl)amino]methyl]-3-pyridinyl]-3-ethyl-7-fluoro-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 90689538
7-fluoro-3-(nitrosomethyl)-6-[6-[(1H-pyrazol-4-ylmethylamino)methyl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 90741539

Frequently Asked Questions

What is the IUPAC name of sodium [(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 hydrogen phosphate?
The IUPAC name of sodium [(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 hydrogen phosphate (CID 59243324) is sodium [(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 hydrogen phosphate.
What is the SMILES notation for sodium [(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 hydrogen phosphate?
The canonical SMILES for sodium [(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 hydrogen phosphate is O=C1O[C@@H](COP(=O)([O-])O)[C@@H]2Cc3cc(-c4ccc(CNCc5cn[nH]n5)nc4)ccc3N12.[Na+].
What is the InChIKey of sodium [(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 hydrogen phosphate?
The InChIKey is GPTUHHUPDIARJZ-HLRBRJAUSA-M. The full InChI is InChI=1S/C20H21N6O6P.Na/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);/q;+1/p-1/t18-,19-;/m0./s1.
What are the key properties of sodium [(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 hydrogen phosphate?
sodium [(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 hydrogen phosphate has a molecular weight of 494.38 g/mol, XLogP of -2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(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 hydrogen phosphate is sourced from PubChem (CID 59243324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).