(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

C26H31ClN10O6 — CID 23523404

About (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (PubChem CID 23523404) has the molecular formula C26H31ClN10O6 and a molecular weight of 615.05 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
• PubChem CID: 23523404
• Molecular Formula: C26H31ClN10O6
• Molecular Weight: 615.05 g/mol
• Exact Mass: 614.21
• IUPAC Name: (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
• SMILES: CN(C)C1CCN(C(=O)COc2ccc(Cl)cc2CNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](N=[N+]=[N-])[C@H]2O)CC1
• InChI: InChI=1S/C26H31ClN10O6/c1-35(2)16-5-7-36(8-6-16)18(38)11-42-17-4-3-15(27)9-14(17)10-29-23-20-24(31-12-30-23)37(13-32-20)25-21(39)19(33-34-28)22(43-25)26(40)41/h3-4,9,12-13,16,19,21-22,25,39H,5-8,10-11H2,1-2H3,(H,40,41)(H,29,30,31)/t19-,21+,22-,25+/m0/s1
• InChIKey: SEWOVKZVCBOWSV-XIXAVDCQSA-N
• XLogP: 2.05
• TPSA: 203.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.05
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (CID 23523404) is (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is CN(C)C1CCN(C(=O)COc2ccc(Cl)cc2CNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)O)[C@@H](N=[N+]=[N-])[C@H]2O)CC1.

What is the InChIKey of (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

The InChIKey is SEWOVKZVCBOWSV-XIXAVDCQSA-N. The full InChI is InChI=1S/C26H31ClN10O6/c1-35(2)16-5-7-36(8-6-16)18(38)11-42-17-4-3-15(27)9-14(17)10-29-23-20-24(31-12-30-23)37(13-32-20)25-21(39)19(33-34-28)22(43-25)26(40)41/h3-4,9,12-13,16,19,21-22,25,39H,5-8,10-11H2,1-2H3,(H,40,41)(H,29,30,31)/t19-,21+,22-,25+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?

(2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid has a molecular weight of 615.05 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-3-azido-5-[6-[[5-chloro-2-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 23523404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).