N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide

C29H24N6O5 — CID 101432464

About N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide

N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide (PubChem CID 101432464) has the molecular formula C29H24N6O5 and a molecular weight of 536.55 g/mol. Its IUPAC name is N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide
• PubChem CID: 101432464
• Molecular Formula: C29H24N6O5
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.18
• IUPAC Name: N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide
• SMILES: CC(=O)N(c1ccc2c3c(cccc13)C(=O)c1ccccc1-2)c1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C29H24N6O5/c1-14(37)34(29-33-25-27(30)31-13-32-28(25)35(29)23-11-21(38)22(12-36)40-23)20-10-9-16-15-5-2-3-6-17(15)26(39)19-8-4-7-18(20)24(16)19/h2-10,13,21-23,36,38H,11-12H2,1H3,(H2,30,31,32)/t21-,22+,23+/m0/s1
• InChIKey: WZCNZKRSJQLLEX-YTFSRNRJSA-N
• XLogP: 3.10
• TPSA: 156.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide?

The IUPAC name of N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide (CID 101432464) is N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide.

What is the SMILES notation for N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide?

The canonical SMILES for N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide is CC(=O)N(c1ccc2c3c(cccc13)C(=O)c1ccccc1-2)c1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1.

What is the InChIKey of N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide?

The InChIKey is WZCNZKRSJQLLEX-YTFSRNRJSA-N. The full InChI is InChI=1S/C29H24N6O5/c1-14(37)34(29-33-25-27(30)31-13-32-28(25)35(29)23-11-21(38)22(12-36)40-23)20-10-9-16-15-5-2-3-6-17(15)26(39)19-8-4-7-18(20)24(16)19/h2-10,13,21-23,36,38H,11-12H2,1H3,(H2,30,31,32)/t21-,22+,23+/m0/s1.

What are the key properties of N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide?

N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide has a molecular weight of 536.55 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]-N-(7-oxobenzo[a]phenalen-3-yl)acetamide is sourced from PubChem (CID 101432464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).