9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one

C30H26N6O10 — CID 137171681

About 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one (PubChem CID 137171681) has the molecular formula C30H26N6O10 and a molecular weight of 630.57 g/mol. Its IUPAC name is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one
• PubChem CID: 137171681
• Molecular Formula: C30H26N6O10
• Molecular Weight: 630.57 g/mol
• Exact Mass: 630.17
• IUPAC Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one
• SMILES: O=c1[nH]c(NC2c3c(cc4ccc5c([N+](=O)[O-])ccc6ccc3c4c65)C(O)C(O)C2O)nc2c1ncn2C1OC(CO)C(O)C1O
• InChI: InChI=1S/C30H26N6O10/c37-8-16-23(39)26(42)29(46-16)35-9-31-21-27(35)33-30(34-28(21)43)32-20-19-13-5-1-10-3-6-15(36(44)45)12-4-2-11(18(13)17(10)12)7-14(19)22(38)25(41)24(20)40/h1-7,9,16,20,22-26,29,37-42H,8H2,(H2,32,33,34,43)
• InChIKey: UYMXAXXGEVCREJ-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 249.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.57
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one?

The IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one (CID 137171681) is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one.

What is the SMILES notation for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one?

The canonical SMILES for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one is O=c1[nH]c(NC2c3c(cc4ccc5c([N+](=O)[O-])ccc6ccc3c4c65)C(O)C(O)C2O)nc2c1ncn2C1OC(CO)C(O)C1O.

What is the InChIKey of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one?

The InChIKey is UYMXAXXGEVCREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O10/c37-8-16-23(39)26(42)29(46-16)35-9-31-21-27(35)33-30(34-28(21)43)32-20-19-13-5-1-10-3-6-15(36(44)45)12-4-2-11(18(13)17(10)12)7-14(19)22(38)25(41)24(20)40/h1-7,9,16,20,22-26,29,37-42H,8H2,(H2,32,33,34,43).

What are the key properties of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one?

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one has a molecular weight of 630.57 g/mol, XLogP of 0.46, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(7,8,9-trihydroxy-3-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-10-yl)amino]-1H-purin-6-one is sourced from PubChem (CID 137171681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).