1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol

C14H18N8O — CID 123905548

About 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol

1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 123905548) has the molecular formula C14H18N8O and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol
• PubChem CID: 123905548
• Molecular Formula: C14H18N8O
• Molecular Weight: 314.35 g/mol
• Exact Mass: 314.16
• IUPAC Name: 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol
• SMILES: Nc1ncnc2c(CN3CC(O)C(Cc4cn[nH]n4)C3)c[nH]c12
• InChI: InChI=1S/C14H18N8O/c15-14-13-12(17-7-18-14)9(2-16-13)5-22-4-8(11(23)6-22)1-10-3-19-21-20-10/h2-3,7-8,11,16,23H,1,4-6H2,(H2,15,17,18)(H,19,20,21)
• InChIKey: CGMFCQMKBFWRQA-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 132.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.35
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol?

The IUPAC name of 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol (CID 123905548) is 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol.

What is the SMILES notation for 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol?

The canonical SMILES for 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol is Nc1ncnc2c(CN3CC(O)C(Cc4cn[nH]n4)C3)c[nH]c12.

What is the InChIKey of 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol?

The InChIKey is CGMFCQMKBFWRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8O/c15-14-13-12(17-7-18-14)9(2-16-13)5-22-4-8(11(23)6-22)1-10-3-19-21-20-10/h2-3,7-8,11,16,23H,1,4-6H2,(H2,15,17,18)(H,19,20,21).

What are the key properties of 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol?

1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 314.35 g/mol, XLogP of -0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 123905548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).