9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine

C24H31N8O7S- — CID 68900198

About 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine

9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine (PubChem CID 68900198) has the molecular formula C24H31N8O7S- and a molecular weight of 575.63 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine.

Molecular Properties

• Compound Name: 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine
• PubChem CID: 68900198
• Molecular Formula: C24H31N8O7S-
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.20
• IUPAC Name: 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine
• SMILES: CCCCCN(c1cccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)c1)S(=O)[O-]
• InChI: InChI=1S/C24H32N8O7S/c1-3-5-6-10-32(40(37)38)15-9-7-8-14(11-15)29-24(36)30-20-16-21(27-12-26-20)31(13-28-16)23-18(34)17(33)19(39-23)22(35)25-4-2/h7-9,11-13,17-19,23,33-34H,3-6,10H2,1-2H3,(H,25,35)(H,37,38)(H2,26,27,29,30,36)/p-1/t17-,18+,19-,23+/m0/s1
• InChIKey: SWUXMBTZASPFPN-QPXQOZNCSA-M
• XLogP: 1.02
• TPSA: 206.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine?

The IUPAC name of 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine (CID 68900198) is 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine.

What is the SMILES notation for 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine?

The canonical SMILES for 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine is CCCCCN(c1cccc(NC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)c1)S(=O)[O-].

What is the InChIKey of 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine?

The InChIKey is SWUXMBTZASPFPN-QPXQOZNCSA-M. The full InChI is InChI=1S/C24H32N8O7S/c1-3-5-6-10-32(40(37)38)15-9-7-8-14(11-15)29-24(36)30-20-16-21(27-12-26-20)31(13-28-16)23-18(34)17(33)19(39-23)22(35)25-4-2/h7-9,11-13,17-19,23,33-34H,3-6,10H2,1-2H3,(H,25,35)(H,37,38)(H2,26,27,29,30,36)/p-1/t17-,18+,19-,23+/m0/s1.

What are the key properties of 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine?

9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine has a molecular weight of 575.63 g/mol, XLogP of 1.02, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-6-[[3-[pentyl(sulfinato)amino]phenyl]carbamoylamino]purine is sourced from PubChem (CID 68900198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).