3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid

C18H27N7O7S — CID 67477622

About 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid

3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid (PubChem CID 67477622) has the molecular formula C18H27N7O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid
• PubChem CID: 67477622
• Molecular Formula: C18H27N7O7S
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.17
• IUPAC Name: 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid
• SMILES: NC(CC(=O)O)C(=O)NCCCCNc1nc(=S)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2[nH]1
• InChI: InChI=1S/C18H27N7O7S/c19-8(5-10(27)28)15(31)20-3-1-2-4-21-18-23-14-11(16(33)24-18)22-7-25(14)17-13(30)12(29)9(6-26)32-17/h7-9,12-13,17,26,29-30H,1-6,19H2,(H,20,31)(H,27,28)(H2,21,23,24,33)/t8?,9-,12?,13?,17-/m1/s1
• InChIKey: BEPAHVJKXNTGGV-QERBMWOWSA-N
• XLogP: -1.79
• TPSA: 220.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid (CID 67477622) is 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NCCCCNc1nc(=S)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2[nH]1.

What is the InChIKey of 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid?

The InChIKey is BEPAHVJKXNTGGV-QERBMWOWSA-N. The full InChI is InChI=1S/C18H27N7O7S/c19-8(5-10(27)28)15(31)20-3-1-2-4-21-18-23-14-11(16(33)24-18)22-7-25(14)17-13(30)12(29)9(6-26)32-17/h7-9,12-13,17,26,29-30H,1-6,19H2,(H,20,31)(H,27,28)(H2,21,23,24,33)/t8?,9-,12?,13?,17-/m1/s1.

What are the key properties of 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid?

3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid has a molecular weight of 485.52 g/mol, XLogP of -1.79, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]butylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67477622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).