3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide

C9H14N4O5 — CID 90663701

IUPAC3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide
SMILES[H]/N=C(\N)C1NN=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O
InChIInChI=1S/C9H14N4O5/c10-9(11)4-6(16)3(12-13-4)8-7(17)5(15)2(1-14)18-8/h2,4-5,7-8,13-15,17H,1H2,(H3,10,11)/t2-,4?,5-,7-,8+/m1/s1
InChIKeyTWCXORHCTIDCNN-FRGXJKCBSA-N
MW258.23 g/mol
LogP-3.70
Rot. Bonds3

About 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide

3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide (PubChem CID 90663701) has the molecular formula C9H14N4O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide.

Molecular Properties

Compound Name3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide
PubChem CID90663701
Molecular FormulaC9H14N4O5
Molecular Weight258.23 g/mol
Exact Mass258.10
IUPAC Name3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide
SMILES[H]/N=C(\N)C1NN=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O
InChIInChI=1S/C9H14N4O5/c10-9(11)4-6(16)3(12-13-4)8-7(17)5(15)2(1-14)18-8/h2,4-5,7-8,13-15,17H,1H2,(H3,10,11)/t2-,4?,5-,7-,8+/m1/s1
InChIKeyTWCXORHCTIDCNN-FRGXJKCBSA-N
XLogP-3.70
TPSA161.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.23
LogP ≤ 5-3.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboximidamide
CID 154723410
4-amino-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-triazin-6-one
CID 135993856
4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one
CID 135818715
2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 69257644
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
1,1-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine
CID 68915310
(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135483765
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-thiazole-3-carboxamide
CID 154664844

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide?
The IUPAC name of 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide (CID 90663701) is 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide.
What is the SMILES notation for 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide?
The canonical SMILES for 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide is [H]/N=C(\N)C1NN=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O.
What is the InChIKey of 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide?
The InChIKey is TWCXORHCTIDCNN-FRGXJKCBSA-N. The full InChI is InChI=1S/C9H14N4O5/c10-9(11)4-6(16)3(12-13-4)8-7(17)5(15)2(1-14)18-8/h2,4-5,7-8,13-15,17H,1H2,(H3,10,11)/t2-,4?,5-,7-,8+/m1/s1.
What are the key properties of 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide?
3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide has a molecular weight of 258.23 g/mol, XLogP of -3.70, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-1,5-dihydropyrazole-5-carboximidamide is sourced from PubChem (CID 90663701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).