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

C18H21N3O7 — CID 91555677

IUPAC3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
SMILESCCCOc1cccc2c1Nc1nc(=O)n(C3OC(CO)C(O)C3O)cc1O2
InChIInChI=1S/C18H21N3O7/c1-2-6-26-9-4-3-5-10-13(9)19-16-11(27-10)7-21(18(25)20-16)17-15(24)14(23)12(8-22)28-17/h3-5,7,12,14-15,17,22-24H,2,6,8H2,1H3,(H,19,20,25)
InChIKeyPLWSJMJRMPLVOI-UHFFFAOYSA-N
MW391.38 g/mol
LogP0.49
Rot. Bonds5

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

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one (PubChem CID 91555677) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
PubChem CID91555677
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one
SMILESCCCOc1cccc2c1Nc1nc(=O)n(C3OC(CO)C(O)C3O)cc1O2
InChIInChI=1S/C18H21N3O7/c1-2-6-26-9-4-3-5-10-13(9)19-16-11(27-10)7-21(18(25)20-16)17-15(24)14(23)12(8-22)28-17/h3-5,7,12,14-15,17,22-24H,2,6,8H2,1H3,(H,19,20,25)
InChIKeyPLWSJMJRMPLVOI-UHFFFAOYSA-N
XLogP0.49
TPSA135.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
9-butoxy-3-[(2R,5R)-5-[[deuterio(tritio)methoxy]methyl]-4-tritiooxyoxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazine-2-thione
CID 59097561
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-methyl-4-[4-[(3-methyl-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl)oxy]butylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 177455157
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
5-bromo-2-ethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidin-4-one
CID 10992555
2-[[3-(3-aminopropyl)-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylurea
CID 143836078
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70641093
3-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 144823552
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 123855805
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118004808
pentyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 150945404

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one (CID 91555677) is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one.
What is the SMILES notation for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The canonical SMILES for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one is CCCOc1cccc2c1Nc1nc(=O)n(C3OC(CO)C(O)C3O)cc1O2.
What is the InChIKey of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
The InChIKey is PLWSJMJRMPLVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-2-6-26-9-4-3-5-10-13(9)19-16-11(27-10)7-21(18(25)20-16)17-15(24)14(23)12(8-22)28-17/h3-5,7,12,14-15,17,22-24H,2,6,8H2,1H3,(H,19,20,25).
What are the key properties of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one?
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one has a molecular weight of 391.38 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9-propoxy-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one is sourced from PubChem (CID 91555677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).