1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione

C29H23N5O6 — CID 135693541

About 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione

1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione (PubChem CID 135693541) has the molecular formula C29H23N5O6 and a molecular weight of 537.53 g/mol. Its IUPAC name is 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione.

Molecular Properties

• Compound Name: 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione
• PubChem CID: 135693541
• Molecular Formula: C29H23N5O6
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.16
• IUPAC Name: 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione
• SMILES: Cc1c2ccccc2cc2c3c(ccc12)C(=O)C(=O)C=C3Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C29H23N5O6/c1-13-15-5-3-2-4-14(15)8-18-16(13)6-7-17-24(18)19(9-21(37)26(17)38)31-29-32-27-25(28(39)33-29)30-12-34(27)23-10-20(36)22(11-35)40-23/h2-9,12,20,22-23,35-36H,10-11H2,1H3,(H2,31,32,33,39)/t20-,22+,23+/m0/s1
• InChIKey: QMQSIRPAHRJVRY-MDNUFGMLSA-N
• XLogP: 2.59
• TPSA: 159.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione?

The IUPAC name of 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione (CID 135693541) is 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione.

What is the SMILES notation for 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione?

The canonical SMILES for 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione is Cc1c2ccccc2cc2c3c(ccc12)C(=O)C(=O)C=C3Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.

What is the InChIKey of 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione?

The InChIKey is QMQSIRPAHRJVRY-MDNUFGMLSA-N. The full InChI is InChI=1S/C29H23N5O6/c1-13-15-5-3-2-4-14(15)8-18-16(13)6-7-17-24(18)19(9-21(37)26(17)38)31-29-32-27-25(28(39)33-29)30-12-34(27)23-10-20(36)22(11-35)40-23/h2-9,12,20,22-23,35-36H,10-11H2,1H3,(H2,31,32,33,39)/t20-,22+,23+/m0/s1.

What are the key properties of 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione?

1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione has a molecular weight of 537.53 g/mol, XLogP of 2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-7-methylbenzo[a]anthracene-3,4-dione is sourced from PubChem (CID 135693541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).