sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate

C19H22N5NaO7S — CID 23693654

IUPACsodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(CCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.[Na+]
InChIInChI=1S/C19H23N5O7S.Na/c25-8-13-15(26)16(27)19(31-13)24-10-23-14-17(21-9-22-18(14)24)20-7-1-2-11-3-5-12(6-4-11)32(28,29)30;/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,20,21,22)(H,28,29,30);/q;+1/p-1/t13-,15-,16-,19-;/m1./s1
InChIKeyYIYUNVYOOUQZRP-ZPXBPYQOSA-M
MW487.47 g/mol
LogP-3.61
Rot. Bonds8

About sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate

sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate (PubChem CID 23693654) has the molecular formula C19H22N5NaO7S and a molecular weight of 487.47 g/mol. Its IUPAC name is sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate
PubChem CID23693654
Molecular FormulaC19H22N5NaO7S
Molecular Weight487.47 g/mol
Exact Mass487.11
IUPAC Namesodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(CCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.[Na+]
InChIInChI=1S/C19H23N5O7S.Na/c25-8-13-15(26)16(27)19(31-13)24-10-23-14-17(21-9-22-18(14)24)20-7-1-2-11-3-5-12(6-4-11)32(28,29)30;/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,20,21,22)(H,28,29,30);/q;+1/p-1/t13-,15-,16-,19-;/m1./s1
InChIKeyYIYUNVYOOUQZRP-ZPXBPYQOSA-M
XLogP-3.61
TPSA182.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 5-3.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate?
The IUPAC name of sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate (CID 23693654) is sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate?
The canonical SMILES for sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate is O=S(=O)([O-])c1ccc(CCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.[Na+].
What is the InChIKey of sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate?
The InChIKey is YIYUNVYOOUQZRP-ZPXBPYQOSA-M. The full InChI is InChI=1S/C19H23N5O7S.Na/c25-8-13-15(26)16(27)19(31-13)24-10-23-14-17(21-9-22-18(14)24)20-7-1-2-11-3-5-12(6-4-11)32(28,29)30;/h3-6,9-10,13,15-16,19,25-27H,1-2,7-8H2,(H,20,21,22)(H,28,29,30);/q;+1/p-1/t13-,15-,16-,19-;/m1./s1.
What are the key properties of sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate?
sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate has a molecular weight of 487.47 g/mol, XLogP of -3.61, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propyl]benzenesulfonate is sourced from PubChem (CID 23693654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).