5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C12H16N4O5 — CID 135488818

About 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135488818) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 135488818
• Molecular Formula: C12H16N4O5
• Molecular Weight: 296.28 g/mol
• Exact Mass: 296.11
• IUPAC Name: 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: NCc1cn(C2OC(CO)C(O)C2O)c2nc[nH]c(=O)c12
• InChI: InChI=1S/C12H16N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,1,3,13H2,(H,14,15,20)
• InChIKey: SVFWMQUIFYTWTG-UHFFFAOYSA-N
• XLogP: -2.21
• TPSA: 146.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.28
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 135488818) is 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is NCc1cn(C2OC(CO)C(O)C2O)c2nc[nH]c(=O)c12.

What is the InChIKey of 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is SVFWMQUIFYTWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,1,3,13H2,(H,14,15,20).

What are the key properties of 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 296.28 g/mol, XLogP of -2.21, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135488818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).