2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C28H26N6O6 — CID 136652475

About 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136652475) has the molecular formula C28H26N6O6 and a molecular weight of 542.55 g/mol. Its IUPAC name is 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 136652475
• Molecular Formula: C28H26N6O6
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(nc(Nc3cc4c5c(ccc4c4ccccc34)C(O)C(O)C=C5)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C28H26N6O6/c29-27-32-25-23(26(39)33-27)31-28(34(25)22-10-20(37)21(11-35)40-22)30-18-9-17-13(12-3-1-2-4-15(12)18)5-6-16-14(17)7-8-19(36)24(16)38/h1-9,19-22,24,35-38H,10-11H2,(H,30,31)(H3,29,32,33,39)/t19?,20-,21+,22+,24?/m0/s1
• InChIKey: YRVPLZYNZMDURL-DBMHQGFFSA-N
• XLogP: 1.81
• TPSA: 191.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 136652475) is 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(nc(Nc3cc4c5c(ccc4c4ccccc34)C(O)C(O)C=C5)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.

What is the InChIKey of 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is YRVPLZYNZMDURL-DBMHQGFFSA-N. The full InChI is InChI=1S/C28H26N6O6/c29-27-32-25-23(26(39)33-27)31-28(34(25)22-10-20(37)21(11-35)40-22)30-18-9-17-13(12-3-1-2-4-15(12)18)5-6-16-14(17)7-8-19(36)24(16)38/h1-9,19-22,24,35-38H,10-11H2,(H,30,31)(H3,29,32,33,39)/t19?,20-,21+,22+,24?/m0/s1.

What are the key properties of 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 542.55 g/mol, XLogP of 1.81, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[(1,2-dihydroxy-1,2-dihydrochrysen-6-yl)amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136652475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).