4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C18H24N6O5 — CID 144823804

About 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 144823804) has the molecular formula C18H24N6O5 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 144823804
• Molecular Formula: C18H24N6O5
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.18
• IUPAC Name: 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• SMILES: N/C(=C\N(N)c1cn(C2OC(CO)C(O)C2O)c(=O)nc1N)Cc1ccccc1
• InChI: InChI=1S/C18H24N6O5/c19-11(6-10-4-2-1-3-5-10)7-24(21)12-8-23(18(28)22-16(12)20)17-15(27)14(26)13(9-25)29-17/h1-5,7-8,13-15,17,25-27H,6,9,19,21H2,(H2,20,22,28)/b11-7-
• InChIKey: WKHNHSHNFUKFJC-XFFZJAGNSA-N
• XLogP: -1.84
• TPSA: 186.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 144823804) is 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is N/C(=C\N(N)c1cn(C2OC(CO)C(O)C2O)c(=O)nc1N)Cc1ccccc1.

What is the InChIKey of 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The InChIKey is WKHNHSHNFUKFJC-XFFZJAGNSA-N. The full InChI is InChI=1S/C18H24N6O5/c19-11(6-10-4-2-1-3-5-10)7-24(21)12-8-23(18(28)22-16(12)20)17-15(27)14(26)13(9-25)29-17/h1-5,7-8,13-15,17,25-27H,6,9,19,21H2,(H2,20,22,28)/b11-7-.

What are the key properties of 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 404.43 g/mol, XLogP of -1.84, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 144823804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).