2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one

C26H43N5O5S — CID 69416426

About 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one

2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one (PubChem CID 69416426) has the molecular formula C26H43N5O5S and a molecular weight of 537.73 g/mol. Its IUPAC name is 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one
• PubChem CID: 69416426
• Molecular Formula: C26H43N5O5S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.30
• IUPAC Name: 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one
• SMILES: CCCCCCCCCCCCCCCC(=O)n1c(N)nc2c([nH]c(=S)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
• InChI: InChI=1S/C26H43N5O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(34)30-24(35)22-23(29-25(30)27)31(26(37)28-22)21-16-18(33)19(17-32)36-21/h18-19,21,32-33H,2-17H2,1H3,(H2,27,29)(H,28,37)/t18-,19+,21+/m0/s1
• InChIKey: KRTHXTUPZZCBCB-QKNQBKEWSA-N
• XLogP: 4.60
• TPSA: 148.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one?

The IUPAC name of 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one (CID 69416426) is 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one.

What is the SMILES notation for 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one?

The canonical SMILES for 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one is CCCCCCCCCCCCCCCC(=O)n1c(N)nc2c([nH]c(=S)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O.

What is the InChIKey of 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one?

The InChIKey is KRTHXTUPZZCBCB-QKNQBKEWSA-N. The full InChI is InChI=1S/C26H43N5O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(34)30-24(35)22-23(29-25(30)27)31(26(37)28-22)21-16-18(33)19(17-32)36-21/h18-19,21,32-33H,2-17H2,1H3,(H2,27,29)(H,28,37)/t18-,19+,21+/m0/s1.

What are the key properties of 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one?

2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one has a molecular weight of 537.73 g/mol, XLogP of 4.60, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-hexadecanoyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-7H-purin-6-one is sourced from PubChem (CID 69416426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).