4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione

C14H17N3O8 — CID 10641900

IUPAC4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCOc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)NC2=O
InChIInChI=1S/C14H17N3O8/c1-24-13-7-4(11(22)17-12(7)23)2-6(15-13)16-14-10(21)9(20)8(19)5(3-18)25-14/h2,5,8-10,14,18-21H,3H2,1H3,(H,15,16)(H,17,22,23)/t5-,8-,9+,10-,14-/m1/s1
InChIKeyTWBQOOBKWICMAO-YJVUEFFUSA-N
MW355.30 g/mol
LogP-2.81
Rot. Bonds4

About 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione

4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 10641900) has the molecular formula C14H17N3O8 and a molecular weight of 355.30 g/mol. Its IUPAC name is 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID10641900
Molecular FormulaC14H17N3O8
Molecular Weight355.30 g/mol
Exact Mass355.10
IUPAC Name4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCOc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)NC2=O
InChIInChI=1S/C14H17N3O8/c1-24-13-7-4(11(22)17-12(7)23)2-6(15-13)16-14-10(21)9(20)8(19)5(3-18)25-14/h2,5,8-10,14,18-21H,3H2,1H3,(H,15,16)(H,17,22,23)/t5-,8-,9+,10-,14-/m1/s1
InChIKeyTWBQOOBKWICMAO-YJVUEFFUSA-N
XLogP-2.81
TPSA170.47 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.30
LogP ≤ 5-2.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione (CID 10641900) is 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione is COc1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)NC2=O.
What is the InChIKey of 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is TWBQOOBKWICMAO-YJVUEFFUSA-N. The full InChI is InChI=1S/C14H17N3O8/c1-24-13-7-4(11(22)17-12(7)23)2-6(15-13)16-14-10(21)9(20)8(19)5(3-18)25-14/h2,5,8-10,14,18-21H,3H2,1H3,(H,15,16)(H,17,22,23)/t5-,8-,9+,10-,14-/m1/s1.
What are the key properties of 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione?
4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 355.30 g/mol, XLogP of -2.81, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 10641900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).