2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol

C17H27N5O7 — CID 142296979

About 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol

2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol (PubChem CID 142296979) has the molecular formula C17H27N5O7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol.

Molecular Properties

• Compound Name: 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol
• PubChem CID: 142296979
• Molecular Formula: C17H27N5O7
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.19
• IUPAC Name: 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol
• SMILES: COC(CO)C(O)C(O)n1cc(CN)c2c(=O)[nH]c(N)nc21.OC1C=CCC1O
• InChI: InChI=1S/C12H19N5O5.C5H8O2/c1-22-6(4-18)8(19)11(21)17-3-5(2-13)7-9(17)15-12(14)16-10(7)20;6-4-2-1-3-5(4)7/h3,6,8,11,18-19,21H,2,4,13H2,1H3,(H3,14,15,16,20);1-2,4-7H,3H2
• InChIKey: PUAWWQJVYGAAJY-UHFFFAOYSA-N
• XLogP: -2.71
• TPSA: 213.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol?

The IUPAC name of 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol (CID 142296979) is 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol.

What is the SMILES notation for 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol?

The canonical SMILES for 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol is COC(CO)C(O)C(O)n1cc(CN)c2c(=O)[nH]c(N)nc21.OC1C=CCC1O.

What is the InChIKey of 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol?

The InChIKey is PUAWWQJVYGAAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O5.C5H8O2/c1-22-6(4-18)8(19)11(21)17-3-5(2-13)7-9(17)15-12(14)16-10(7)20;6-4-2-1-3-5(4)7/h3,6,8,11,18-19,21H,2,4,13H2,1H3,(H3,14,15,16,20);1-2,4-7H,3H2.

What are the key properties of 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol?

2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol has a molecular weight of 413.43 g/mol, XLogP of -2.71, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(aminomethyl)-7-(1,2,4-trihydroxy-3-methoxybutyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 142296979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).