3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one

C11H14N4O4 — CID 155563790

IUPAC3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one
SMILESO=c1[nH]ccn2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)cnc12
InChIInChI=1S/C11H14N4O4/c16-4-5-8(17)9(18)7(14-5)6-3-13-10-11(19)12-1-2-15(6)10/h1-3,5,7-9,14,16-18H,4H2,(H,12,19)/t5-,7+,8-,9+/m1/s1
InChIKeyBHLSIXAHIXEZQF-JYFAAPFMSA-N
MW266.26 g/mol
LogP-2.25
Rot. Bonds2

About 3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one

3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one (PubChem CID 155563790) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one
PubChem CID155563790
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one
SMILESO=c1[nH]ccn2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)cnc12
InChIInChI=1S/C11H14N4O4/c16-4-5-8(17)9(18)7(14-5)6-3-13-10-11(19)12-1-2-15(6)10/h1-3,5,7-9,14,16-18H,4H2,(H,12,19)/t5-,7+,8-,9+/m1/s1
InChIKeyBHLSIXAHIXEZQF-JYFAAPFMSA-N
XLogP-2.25
TPSA122.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-2.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5S)-2-(hydroxymethyl)-5-(1H-imidazol-5-yl)pyrrolidine-3,4-diol
CID 130836869
N-[(6S,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2-propyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]propanamide
CID 59272883
N-[(6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2-propyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]propanamide
CID 70898425
N-[(6R)-6,7-dihydroxy-5-(hydroxymethyl)-2-propyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]propanamide
CID 89583147
3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one
CID 13942578

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one?
The IUPAC name of 3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one (CID 155563790) is 3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one.
What is the SMILES notation for 3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one?
The canonical SMILES for 3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one is O=c1[nH]ccn2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)cnc12.
What is the InChIKey of 3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one?
The InChIKey is BHLSIXAHIXEZQF-JYFAAPFMSA-N. The full InChI is InChI=1S/C11H14N4O4/c16-4-5-8(17)9(18)7(14-5)6-3-13-10-11(19)12-1-2-15(6)10/h1-3,5,7-9,14,16-18H,4H2,(H,12,19)/t5-,7+,8-,9+/m1/s1.
What are the key properties of 3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one?
3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one has a molecular weight of 266.26 g/mol, XLogP of -2.25, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-7H-imidazo[1,2-a]pyrazin-8-one is sourced from PubChem (CID 155563790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).