9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one

C30H23N5O6 — CID 136641468

About 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one

9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one (PubChem CID 136641468) has the molecular formula C30H23N5O6 and a molecular weight of 549.54 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one
• PubChem CID: 136641468
• Molecular Formula: C30H23N5O6
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.16
• IUPAC Name: 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one
• SMILES: C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(Nc4c(O)c(O)c(O)c5cc6ccc7cccc8ccc(c45)c6c78)nc32)C[C@@H]1O
• InChI: InChI=1S/C30H23N5O6/c1-12-18(36)10-19(41-12)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-16-8-7-14-4-2-3-13-5-6-15(21(16)20(13)14)9-17(22)25(37)27(39)26(23)38/h2-9,11-12,18-19,36-39H,10H2,1H3,(H2,32,33,34,40)/t12-,18+,19-/m1/s1
• InChIKey: KBXOAERZGIDUOI-ZUSMLRIVSA-N
• XLogP: 4.70
• TPSA: 165.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one?

The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one (CID 136641468) is 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one?

The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one is C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(Nc4c(O)c(O)c(O)c5cc6ccc7cccc8ccc(c45)c6c78)nc32)C[C@@H]1O.

What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one?

The InChIKey is KBXOAERZGIDUOI-ZUSMLRIVSA-N. The full InChI is InChI=1S/C30H23N5O6/c1-12-18(36)10-19(41-12)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-16-8-7-14-4-2-3-13-5-6-15(21(16)20(13)14)9-17(22)25(37)27(39)26(23)38/h2-9,11-12,18-19,36-39H,10H2,1H3,(H2,32,33,34,40)/t12-,18+,19-/m1/s1.

What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one?

9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one has a molecular weight of 549.54 g/mol, XLogP of 4.70, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-2-[(7,8,9-trihydroxybenzo[a]pyren-10-yl)amino]-1H-purin-6-one is sourced from PubChem (CID 136641468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).