3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione

C10H13NO8 — CID 155811588

IUPAC3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(NC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)c1=O
InChIInChI=1S/C10H13NO8/c12-4-2(19-10(18)9(17)7(4)15)1-11-3-5(13)8(16)6(3)14/h2,4,7,9-13,15,17-18H,1H2/t2-,4-,7+,9-,10?/m1/s1
InChIKeyOMLVLKPCKBEGTR-ZKHCKPQJSA-N
MW275.21 g/mol
LogP-3.80
Rot. Bonds3

About 3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione

3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 155811588) has the molecular formula C10H13NO8 and a molecular weight of 275.21 g/mol. Its IUPAC name is 3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID155811588
Molecular FormulaC10H13NO8
Molecular Weight275.21 g/mol
Exact Mass275.06
IUPAC Name3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(NC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)c1=O
InChIInChI=1S/C10H13NO8/c12-4-2(19-10(18)9(17)7(4)15)1-11-3-5(13)8(16)6(3)14/h2,4,7,9-13,15,17-18H,1H2/t2-,4-,7+,9-,10?/m1/s1
InChIKeyOMLVLKPCKBEGTR-ZKHCKPQJSA-N
XLogP-3.80
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.21
LogP ≤ 5-3.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate
CID 101385788
(2R,3R,4R,5S,6R)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
CID 51398010
(2R,3R,4S,5R,6S)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
CID 7191877
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
formaldehyde;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 20591630
azane;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 70501516
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;hydrobromide
CID 175197027

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione (CID 155811588) is 3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione is O=c1c(O)c(NC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)c1=O.
What is the InChIKey of 3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is OMLVLKPCKBEGTR-ZKHCKPQJSA-N. The full InChI is InChI=1S/C10H13NO8/c12-4-2(19-10(18)9(17)7(4)15)1-11-3-5(13)8(16)6(3)14/h2,4,7,9-13,15,17-18H,1H2/t2-,4-,7+,9-,10?/m1/s1.
What are the key properties of 3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione?
3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 275.21 g/mol, XLogP of -3.80, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155811588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).