(2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate

C21H29N7O8S-2 — CID 25181737

About (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate

(2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate (PubChem CID 25181737) has the molecular formula C21H29N7O8S-2 and a molecular weight of 539.57 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate
• PubChem CID: 25181737
• Molecular Formula: C21H29N7O8S-2
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.18
• IUPAC Name: (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate
• SMILES: CNCCCNC(O)[C@H]1O[C@@H](Cn2c(-c3ccccc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)([O-])[O-]
• InChI: InChI=1S/C21H29N7O4.H2O4S/c1-23-8-5-9-24-21(31)17-16(30)15(29)13(32-17)10-28-19(12-6-3-2-4-7-12)27-14-18(22)25-11-26-20(14)28;1-5(2,3)4/h2-4,6-7,11,13,15-17,21,23-24,29-31H,5,8-10H2,1H3,(H2,22,25,26);(H2,1,2,3,4)/p-2/t13-,15-,16-,17-,21?;/m0./s1
• InChIKey: PUTRJDTXCBIKTL-OHRDWXRTSA-L
• XLogP: -2.26
• TPSA: 243.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate?

The IUPAC name of (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate (CID 25181737) is (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate.

What is the SMILES notation for (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate?

The canonical SMILES for (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate is CNCCCNC(O)[C@H]1O[C@@H](Cn2c(-c3ccccc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)([O-])[O-].

What is the InChIKey of (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate?

The InChIKey is PUTRJDTXCBIKTL-OHRDWXRTSA-L. The full InChI is InChI=1S/C21H29N7O4.H2O4S/c1-23-8-5-9-24-21(31)17-16(30)15(29)13(32-17)10-28-19(12-6-3-2-4-7-12)27-14-18(22)25-11-26-20(14)28;1-5(2,3)4/h2-4,6-7,11,13,15-17,21,23-24,29-31H,5,8-10H2,1H3,(H2,22,25,26);(H2,1,2,3,4)/p-2/t13-,15-,16-,17-,21?;/m0./s1.

What are the key properties of (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate?

(2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate has a molecular weight of 539.57 g/mol, XLogP of -2.26, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-2-[(6-amino-8-phenylpurin-9-yl)methyl]-5-[hydroxy-[3-(methylamino)propylamino]methyl]oxolane-3,4-diol sulfate is sourced from PubChem (CID 25181737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).