5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid

C9H14N3O9P — CID 44564410

IUPAC5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14N3O9P/c10-7-3(9(15)16)1-11-12(7)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2,10H2,(H,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKeyYYTUFDZEDTZIRC-UAKXSSHOSA-N
MW339.20 g/mol
LogP-2.11
Rot. Bonds5

About 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid

5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 44564410) has the molecular formula C9H14N3O9P and a molecular weight of 339.20 g/mol. Its IUPAC name is 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid
PubChem CID44564410
Molecular FormulaC9H14N3O9P
Molecular Weight339.20 g/mol
Exact Mass339.05
IUPAC Name5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14N3O9P/c10-7-3(9(15)16)1-11-12(7)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2,10H2,(H,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKeyYYTUFDZEDTZIRC-UAKXSSHOSA-N
XLogP-2.11
TPSA197.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 5-2.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid (CID 44564410) is 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid is Nc1c(C(=O)O)cnn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is YYTUFDZEDTZIRC-UAKXSSHOSA-N. The full InChI is InChI=1S/C9H14N3O9P/c10-7-3(9(15)16)1-11-12(7)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2,10H2,(H,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1.
What are the key properties of 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid?
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 339.20 g/mol, XLogP of -2.11, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 44564410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).