(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol

C87H135BrClIN30O18P6S3 — CID 158875902

About (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol (PubChem CID 158875902) has the molecular formula C87H135BrClIN30O18P6S3 and a molecular weight of 2413.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
• PubChem CID: 158875902
• Molecular Formula: C87H135BrClIN30O18P6S3
• Molecular Weight: 2413.53 g/mol
• Exact Mass: 2410.61
• IUPAC Name: (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
• SMILES: C=P(C)(C)CC[C@H]1O[C@@H](n2c(=S)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2c(Br)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2c(Cl)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2c(I)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2c(SC)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2c(SCC)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H26N5O3PS.C15H24N5O3PS.C14H21BrN5O3P.C14H21ClN5O3P.C14H21IN5O3P.C14H22N5O3PS/c1-5-26-16-20-10-13(17)18-8-19-14(10)21(16)15-12(23)11(22)9(24-15)6-7-25(2,3)4;1-24(2,3)6-5-8-10(21)11(22)14(23-8)20-13-9(19-15(20)25-4)12(16)17-7-18-13;3*1-24(2,3)5-4-7-9(21)10(22)13(23-7)20-12-8(19-14(20)15)11(16)17-6-18-12;1-23(2,3)5-4-7-9(20)10(21)13(22-7)19-12-8(18-14(19)24)11(15)16-6-17-12/h8-9,11-12,15,22-23H,2,5-7H2,1,3-4H3,(H2,17,18,19);7-8,10-11,14,21-22H,1,5-6H2,2-4H3,(H2,16,17,18);3*6-7,9-10,13,21-22H,1,4-5H2,2-3H3,(H2,16,17,18);6-7,9-10,13,20-21H,1,4-5H2,2-3H3,(H,18,24)(H2,15,16,17)/t9-,11-,12-,15-;8-,10-,11-,14-;4*7-,9-,10-,13-/m111111/s1
• InChIKey: JCKSVLGRUXRTCG-VDRJVKGESA-N
• XLogP: 5.28
• TPSA: 718.76 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 50
• Rotatable Bonds: 27
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2413.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol (CID 158875902) is (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol is C=P(C)(C)CC[C@H]1O[C@@H](n2c(=S)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2c(Br)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2c(Cl)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2c(I)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2c(SC)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.C=P(C)(C)CC[C@H]1O[C@@H](n2c(SCC)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?

The InChIKey is JCKSVLGRUXRTCG-VDRJVKGESA-N. The full InChI is InChI=1S/C16H26N5O3PS.C15H24N5O3PS.C14H21BrN5O3P.C14H21ClN5O3P.C14H21IN5O3P.C14H22N5O3PS/c1-5-26-16-20-10-13(17)18-8-19-14(10)21(16)15-12(23)11(22)9(24-15)6-7-25(2,3)4;1-24(2,3)6-5-8-10(21)11(22)14(23-8)20-13-9(19-15(20)25-4)12(16)17-7-18-13;3*1-24(2,3)5-4-7-9(21)10(22)13(23-7)20-12-8(19-14(20)15)11(16)17-6-18-12;1-23(2,3)5-4-7-9(20)10(21)13(22-7)19-12-8(18-14(19)24)11(15)16-6-17-12/h8-9,11-12,15,22-23H,2,5-7H2,1,3-4H3,(H2,17,18,19);7-8,10-11,14,21-22H,1,5-6H2,2-4H3,(H2,16,17,18);3*6-7,9-10,13,21-22H,1,4-5H2,2-3H3,(H2,16,17,18);6-7,9-10,13,20-21H,1,4-5H2,2-3H3,(H,18,24)(H2,15,16,17)/t9-,11-,12-,15-;8-,10-,11-,14-;4*7-,9-,10-,13-/m111111/s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol has a molecular weight of 2413.53 g/mol, XLogP of 5.28, 27 rotatable bonds, 19 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;6-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-7H-purine-8-thione;(2R,3R,4S,5R)-2-(6-amino-8-ethylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-iodopurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-8-methylsulfanylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol is sourced from PubChem (CID 158875902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).