3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid

C15H16N4O7 — CID 21040844

About 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid

3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid (PubChem CID 21040844) has the molecular formula C15H16N4O7 and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid.

Molecular Properties

• Compound Name: 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid
• PubChem CID: 21040844
• Molecular Formula: C15H16N4O7
• Molecular Weight: 364.31 g/mol
• Exact Mass: 364.10
• IUPAC Name: 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid
• SMILES: CC1(O)C(O)C(CO)OC1n1cc(C#CC(=O)O)c2c(NO)ncnc21
• InChI: InChI=1S/C15H16N4O7/c1-15(24)11(23)8(5-20)26-14(15)19-4-7(2-3-9(21)22)10-12(18-25)16-6-17-13(10)19/h4,6,8,11,14,20,23-25H,5H2,1H3,(H,21,22)(H,16,17,18)
• InChIKey: MSDAUTLIKGLQMP-UHFFFAOYSA-N
• XLogP: -1.33
• TPSA: 170.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.31
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid?

The IUPAC name of 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid (CID 21040844) is 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid.

What is the SMILES notation for 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid?

The canonical SMILES for 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid is CC1(O)C(O)C(CO)OC1n1cc(C#CC(=O)O)c2c(NO)ncnc21.

What is the InChIKey of 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid?

The InChIKey is MSDAUTLIKGLQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O7/c1-15(24)11(23)8(5-20)26-14(15)19-4-7(2-3-9(21)22)10-12(18-25)16-6-17-13(10)19/h4,6,8,11,14,20,23-25H,5H2,1H3,(H,21,22)(H,16,17,18).

What are the key properties of 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid?

3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid has a molecular weight of 364.31 g/mol, XLogP of -1.33, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid is sourced from PubChem (CID 21040844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).