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

C20H33N5O7 — CID 136828076

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

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4S,5R)-1,2,5-trihydroxydecan-4-yl]amino]-1H-purin-6-one (PubChem CID 136828076) has the molecular formula C20H33N5O7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4S,5R)-1,2,5-trihydroxydecan-4-yl]amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4S,5R)-1,2,5-trihydroxydecan-4-yl]amino]-1H-purin-6-one
• PubChem CID: 136828076
• Molecular Formula: C20H33N5O7
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.24
• IUPAC Name: 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4S,5R)-1,2,5-trihydroxydecan-4-yl]amino]-1H-purin-6-one
• SMILES: CCCCC[C@@H](O)[C@H](CC(O)CO)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
• InChI: InChI=1S/C20H33N5O7/c1-2-3-4-5-13(29)12(6-11(28)8-26)22-20-23-18-17(19(31)24-20)21-10-25(18)16-7-14(30)15(9-27)32-16/h10-16,26-30H,2-9H2,1H3,(H2,22,23,24,31)/t11?,12-,13+,14-,15+,16+/m0/s1
• InChIKey: PAQFQNIOLRDZIM-AHWBYSNRSA-N
• XLogP: -0.77
• TPSA: 185.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4S,5R)-1,2,5-trihydroxydecan-4-yl]amino]-1H-purin-6-one (CID 136828076) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4S,5R)-1,2,5-trihydroxydecan-4-yl]amino]-1H-purin-6-one.

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

The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4S,5R)-1,2,5-trihydroxydecan-4-yl]amino]-1H-purin-6-one is CCCCC[C@@H](O)[C@H](CC(O)CO)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.

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

The InChIKey is PAQFQNIOLRDZIM-AHWBYSNRSA-N. The full InChI is InChI=1S/C20H33N5O7/c1-2-3-4-5-13(29)12(6-11(28)8-26)22-20-23-18-17(19(31)24-20)21-10-25(18)16-7-14(30)15(9-27)32-16/h10-16,26-30H,2-9H2,1H3,(H2,22,23,24,31)/t11?,12-,13+,14-,15+,16+/m0/s1.

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

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4S,5R)-1,2,5-trihydroxydecan-4-yl]amino]-1H-purin-6-one has a molecular weight of 455.51 g/mol, XLogP of -0.77, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[(4S,5R)-1,2,5-trihydroxydecan-4-yl]amino]-1H-purin-6-one is sourced from PubChem (CID 136828076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).