2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol

C14H18N4O4 — CID 89244680

About 2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol

2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol (PubChem CID 89244680) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol.

Molecular Properties

• Compound Name: 2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol
• PubChem CID: 89244680
• Molecular Formula: C14H18N4O4
• Molecular Weight: 306.32 g/mol
• Exact Mass: 306.13
• IUPAC Name: 2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol
• SMILES: C=Cc1cn(C2OC(CO)CC2(C)O)c2ncnc(NO)c12
• InChI: InChI=1S/C14H18N4O4/c1-3-8-5-18(12-10(8)11(17-21)15-7-16-12)13-14(2,20)4-9(6-19)22-13/h3,5,7,9,13,19-21H,1,4,6H2,2H3,(H,15,16,17)
• InChIKey: OJBFEHIWEUDSNU-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 112.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.32
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol (CID 89244680) is 2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol.

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

The canonical SMILES for 2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol is C=Cc1cn(C2OC(CO)CC2(C)O)c2ncnc(NO)c12.

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

The InChIKey is OJBFEHIWEUDSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-3-8-5-18(12-10(8)11(17-21)15-7-16-12)13-14(2,20)4-9(6-19)22-13/h3,5,7,9,13,19-21H,1,4,6H2,2H3,(H,15,16,17).

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

2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol has a molecular weight of 306.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol is sourced from PubChem (CID 89244680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).