9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one

C17H20N4O7 — CID 101018687

IUPAC9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
SMILESNCCOc1cccc2c1Nc1nc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1O2
InChIInChI=1S/C17H20N4O7/c18-4-5-26-8-2-1-3-9-12(8)19-15-10(27-9)6-21(17(25)20-15)16-14(24)13(23)11(7-22)28-16/h1-3,6,11,13-14,16,22-24H,4-5,7,18H2,(H,19,20,25)/t11-,13-,14-,16-/m1/s1
InChIKeyQFHLONFJAGLUOB-XKVFNRALSA-N
MW392.37 g/mol
LogP-0.96
Rot. Bonds5

About 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one

9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one (PubChem CID 101018687) has the molecular formula C17H20N4O7 and a molecular weight of 392.37 g/mol. Its IUPAC name is 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
PubChem CID101018687
Molecular FormulaC17H20N4O7
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Name9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
SMILESNCCOc1cccc2c1Nc1nc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1O2
InChIInChI=1S/C17H20N4O7/c18-4-5-26-8-2-1-3-9-12(8)19-15-10(27-9)6-21(17(25)20-15)16-14(24)13(23)11(7-22)28-16/h1-3,6,11,13-14,16,22-24H,4-5,7,18H2,(H,19,20,25)/t11-,13-,14-,16-/m1/s1
InChIKeyQFHLONFJAGLUOB-XKVFNRALSA-N
XLogP-0.96
TPSA161.32 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one with MolForge

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Related Compounds

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
CID 91555677
9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
CID 164621440
2-[[3-(3-aminopropyl)-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylurea
CID 143836078
2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane
CID 160758857
9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane
CID 159277786
N-(2-aminoethyl)-2-[9-[2-(diaminomethylideneamino)ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]-N-(2-oxopropyl)acetamide
CID 121391934
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-7-one
CID 68744912
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethyl)pyrimidin-2-one
CID 57036725

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The IUPAC name of 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one (CID 101018687) is 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one.
What is the SMILES notation for 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The canonical SMILES for 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one is NCCOc1cccc2c1Nc1nc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc1O2.
What is the InChIKey of 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The InChIKey is QFHLONFJAGLUOB-XKVFNRALSA-N. The full InChI is InChI=1S/C17H20N4O7/c18-4-5-26-8-2-1-3-9-12(8)19-15-10(27-9)6-21(17(25)20-15)16-14(24)13(23)11(7-22)28-16/h1-3,6,11,13-14,16,22-24H,4-5,7,18H2,(H,19,20,25)/t11-,13-,14-,16-/m1/s1.
What are the key properties of 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one has a molecular weight of 392.37 g/mol, XLogP of -0.96, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethoxy)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one is sourced from PubChem (CID 101018687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).