N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C28H37N9O5S — CID 4231347

About N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 4231347) has the molecular formula C28H37N9O5S and a molecular weight of 611.73 g/mol. Its IUPAC name is N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• PubChem CID: 4231347
• Molecular Formula: C28H37N9O5S
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.26
• IUPAC Name: N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCCNc3nc4c(N)ncnc4n3C3OC(CN4CC4)C(O)C3O)cccc12
• InChI: InChI=1S/C28H37N9O5S/c1-35(2)19-9-5-8-18-17(19)7-6-10-21(18)43(40,41)33-12-4-3-11-30-28-34-22-25(29)31-16-32-26(22)37(28)27-24(39)23(38)20(42-27)15-36-13-14-36/h5-10,16,20,23-24,27,33,38-39H,3-4,11-15H2,1-2H3,(H,30,34)(H2,29,31,32)
• InChIKey: VGZRGCLUYTZVPR-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 183.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The IUPAC name of N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 4231347) is N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

What is the SMILES notation for N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The canonical SMILES for N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCCCCNc3nc4c(N)ncnc4n3C3OC(CN4CC4)C(O)C3O)cccc12.

What is the InChIKey of N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The InChIKey is VGZRGCLUYTZVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O5S/c1-35(2)19-9-5-8-18-17(19)7-6-10-21(18)43(40,41)33-12-4-3-11-30-28-34-22-25(29)31-16-32-26(22)37(28)27-24(39)23(38)20(42-27)15-36-13-14-36/h5-10,16,20,23-24,27,33,38-39H,3-4,11-15H2,1-2H3,(H,30,34)(H2,29,31,32).

What are the key properties of N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 611.73 g/mol, XLogP of 0.73, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-amino-9-[5-(aziridin-1-ylmethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]butyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 4231347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).