2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one

C19H24N8O5 — CID 135774207

About 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one (PubChem CID 135774207) has the molecular formula C19H24N8O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one
• PubChem CID: 135774207
• Molecular Formula: C19H24N8O5
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.19
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one
• SMILES: CN(C)c1ccc(/C=N\Nc2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C19H24N8O5/c1-26(2)10-5-3-9(4-6-10)7-21-25-19-22-12-15(23-18(20)24-16(12)31)27(19)17-14(30)13(29)11(8-28)32-17/h3-7,11,13-14,17,28-30H,8H2,1-2H3,(H,22,25)(H3,20,23,24,31)/b21-7-/t11-,13+,14+,17+/m0/s1
• InChIKey: STHKNNLRWCJMPL-XUNCZMBYSA-N
• XLogP: -1.17
• TPSA: 187.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one (CID 135774207) is 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one is CN(C)c1ccc(/C=N\Nc2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one?

The InChIKey is STHKNNLRWCJMPL-XUNCZMBYSA-N. The full InChI is InChI=1S/C19H24N8O5/c1-26(2)10-5-3-9(4-6-10)7-21-25-19-22-12-15(23-18(20)24-16(12)31)27(19)17-14(30)13(29)11(8-28)32-17/h3-7,11,13-14,17,28-30H,8H2,1-2H3,(H,22,25)(H3,20,23,24,31)/b21-7-/t11-,13+,14+,17+/m0/s1.

What are the key properties of 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one?

2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one has a molecular weight of 444.45 g/mol, XLogP of -1.17, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one is sourced from PubChem (CID 135774207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).