cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate

C26H33N6O8PS — CID 90382931

About cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate

cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate (PubChem CID 90382931) has the molecular formula C26H33N6O8PS and a molecular weight of 620.63 g/mol. Its IUPAC name is cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate
• PubChem CID: 90382931
• Molecular Formula: C26H33N6O8PS
• Molecular Weight: 620.63 g/mol
• Exact Mass: 620.18
• IUPAC Name: cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP2(=O)N[C@H](C(=O)OC3CCCC3)Cc3ccccc3S2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C26H33N6O8PS/c1-26(35)20(33)17(40-24(26)32-13-28-19-21(32)29-25(27)30-22(19)37-2)12-38-41(36)31-16(23(34)39-15-8-4-5-9-15)11-14-7-3-6-10-18(14)42-41/h3,6-7,10,13,15-17,20,24,33,35H,4-5,8-9,11-12H2,1-2H3,(H,31,36)(H2,27,29,30)/t16-,17+,20+,24+,26+,41?/m0/s1
• InChIKey: XULXLNIGKNCGOM-VWIRATJISA-N
• XLogP: 2.34
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate?

The IUPAC name of cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate (CID 90382931) is cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate.

What is the SMILES notation for cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate?

The canonical SMILES for cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP2(=O)N[C@H](C(=O)OC3CCCC3)Cc3ccccc3S2)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate?

The InChIKey is XULXLNIGKNCGOM-VWIRATJISA-N. The full InChI is InChI=1S/C26H33N6O8PS/c1-26(35)20(33)17(40-24(26)32-13-28-19-21(32)29-25(27)30-22(19)37-2)12-38-41(36)31-16(23(34)39-15-8-4-5-9-15)11-14-7-3-6-10-18(14)42-41/h3,6-7,10,13,15-17,20,24,33,35H,4-5,8-9,11-12H2,1-2H3,(H,31,36)(H2,27,29,30)/t16-,17+,20+,24+,26+,41?/m0/s1.

What are the key properties of cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate?

cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate has a molecular weight of 620.63 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-4,5-dihydro-3H-1,3,2λ5-benzothiazaphosphepine-4-carboxylate is sourced from PubChem (CID 90382931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).