3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid

C9H13N3O6S — CID 150962114

IUPAC3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid
SMILES[H]/N=c1\ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1S(=O)(=O)O
InChIInChI=1S/C9H13N3O6S/c10-7-3-4-11(8-2-1-6(5-13)18-8)9(14)12(7)19(15,16)17/h3-4,6,8,10,13H,1-2,5H2,(H,15,16,17)/b10-7+/t6-,8+/m0/s1
InChIKeyLMIAHENRAAQOKB-MRJRHDTNSA-N
MW291.28 g/mol
LogP-1.55
Rot. Bonds3

About 3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid

3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid (PubChem CID 150962114) has the molecular formula C9H13N3O6S and a molecular weight of 291.28 g/mol. Its IUPAC name is 3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid
PubChem CID150962114
Molecular FormulaC9H13N3O6S
Molecular Weight291.28 g/mol
Exact Mass291.05
IUPAC Name3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid
SMILES[H]/N=c1\ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1S(=O)(=O)O
InChIInChI=1S/C9H13N3O6S/c10-7-3-4-11(8-2-1-6(5-13)18-8)9(14)12(7)19(15,16)17/h3-4,6,8,10,13H,1-2,5H2,(H,15,16,17)/b10-7+/t6-,8+/m0/s1
InChIKeyLMIAHENRAAQOKB-MRJRHDTNSA-N
XLogP-1.55
TPSA134.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid?
The IUPAC name of 3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid (CID 150962114) is 3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid.
What is the SMILES notation for 3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid?
The canonical SMILES for 3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid is [H]/N=c1\ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1S(=O)(=O)O.
What is the InChIKey of 3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid?
The InChIKey is LMIAHENRAAQOKB-MRJRHDTNSA-N. The full InChI is InChI=1S/C9H13N3O6S/c10-7-3-4-11(8-2-1-6(5-13)18-8)9(14)12(7)19(15,16)17/h3-4,6,8,10,13H,1-2,5H2,(H,15,16,17)/b10-7+/t6-,8+/m0/s1.
What are the key properties of 3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid?
3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid has a molecular weight of 291.28 g/mol, XLogP of -1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-imino-2-oxopyrimidine-1-sulfonic acid is sourced from PubChem (CID 150962114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).