(1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol

C12H20N2O8 — CID 18712850

IUPAC(1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@H](O)[C@@H](O)[C@@H](O)c1cncc([C@H](O)[C@H](O)[C@@H](O)CO)n1
InChIInChI=1S/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-2-6(14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2/t7-,8-,9-,10-,11+,12+/m0/s1
InChIKeyAEVMWNNWWNGCMY-DCHHYWPUSA-N
MW320.30 g/mol
LogP-4.03
Rot. Bonds8

About (1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol

(1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol (PubChem CID 18712850) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is (1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
PubChem CID18712850
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name(1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
SMILESOC[C@H](O)[C@@H](O)[C@@H](O)c1cncc([C@H](O)[C@H](O)[C@@H](O)CO)n1
InChIInChI=1S/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-2-6(14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2/t7-,8-,9-,10-,11+,12+/m0/s1
InChIKeyAEVMWNNWWNGCMY-DCHHYWPUSA-N
XLogP-4.03
TPSA187.62 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.30
LogP ≤ 5-4.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol with MolForge

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Launch Full Analysis

Related Compounds

1-(6-ethylpyrazin-2-yl)butane-1,2,3,4-tetrol
CID 102002761
1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 11956719
(1S,2R,3S,4R)-1-(6-pentylpyrazin-2-yl)pentane-1,2,3,4,5-pentol
CID 57092020
(2R,3R,4S)-4-fluoro-4-[6-[(2R,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3-triol
CID 15858403
(1R,2S,3R)-1-[5-[(3S)-3,4-dihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 20684252
1-(3,5-dibromo-4-pyridinyl)propane-1,2,3-triol
CID 170819235
(1S,2S,3S,4R)-1-[5-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]pyrazin-2-yl]pentane-1,2,3,4,5-pentol
CID 67556506
(3S)-3,4-dihydroxy-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butan-2-one
CID 11077495
(1R,2S,3R,4R)-1-(1H-imidazol-5-yl)pentane-1,2,3,4,5-pentol
CID 10608838
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol (CID 18712850) is (1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol is OC[C@H](O)[C@@H](O)[C@@H](O)c1cncc([C@H](O)[C@H](O)[C@@H](O)CO)n1.
What is the InChIKey of (1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
The InChIKey is AEVMWNNWWNGCMY-DCHHYWPUSA-N. The full InChI is InChI=1S/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-2-6(14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2/t7-,8-,9-,10-,11+,12+/m0/s1.
What are the key properties of (1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol?
(1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol has a molecular weight of 320.30 g/mol, XLogP of -4.03, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1-[6-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 18712850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).