N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide

C20H20N2O8 — CID 97012026

IUPACN-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2ccc3nc4ccc(=O)cc-4oc3c2)O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C20H20N2O8/c1-9(24)21-17-19(27)18(26)16(8-23)30-20(17)28-11-3-5-13-15(7-11)29-14-6-10(25)2-4-12(14)22-13/h2-7,16-20,23,26-27H,8H2,1H3,(H,21,24)/t16-,17-,18+,19+,20-/m1/s1
InChIKeyJIMDDOHARTZNGH-SWBPCFCJSA-N
MW416.39 g/mol
LogP-0.38
Rot. Bonds4

About N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide

N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide (PubChem CID 97012026) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide
PubChem CID97012026
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC NameN-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2ccc3nc4ccc(=O)cc-4oc3c2)O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C20H20N2O8/c1-9(24)21-17-19(27)18(26)16(8-23)30-20(17)28-11-3-5-13-15(7-11)29-14-6-10(25)2-4-12(14)22-13/h2-7,16-20,23,26-27H,8H2,1H3,(H,21,24)/t16-,17-,18+,19+,20-/m1/s1
InChIKeyJIMDDOHARTZNGH-SWBPCFCJSA-N
XLogP-0.38
TPSA151.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 94826479
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide
CID 129368934
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-oxo-1,3-benzoxathiol-5-yl)oxy]oxan-3-yl]acetamide
CID 124748809
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxynaphthalen-2-yl)oxyoxan-3-yl]acetamide
CID 118070349
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide (CID 97012026) is N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](Oc2ccc3nc4ccc(=O)cc-4oc3c2)O[C@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide?
The InChIKey is JIMDDOHARTZNGH-SWBPCFCJSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-9(24)21-17-19(27)18(26)16(8-23)30-20(17)28-11-3-5-13-15(7-11)29-14-6-10(25)2-4-12(14)22-13/h2-7,16-20,23,26-27H,8H2,1H3,(H,21,24)/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide?
N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide has a molecular weight of 416.39 g/mol, XLogP of -0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(7-oxophenoxazin-3-yl)oxyoxan-3-yl]acetamide is sourced from PubChem (CID 97012026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).