2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol

C84H135ClN23O19P5 — CID 161247213

About 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol

2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol (PubChem CID 161247213) has the molecular formula C84H135ClN23O19P5 and a molecular weight of 1961.47 g/mol. Its IUPAC name is 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol
• PubChem CID: 161247213
• Molecular Formula: C84H135ClN23O19P5
• Molecular Weight: 1961.47 g/mol
• Exact Mass: 1959.87
• IUPAC Name: 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol
• SMILES: C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(NCC)nc32)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(NCCC)nc32)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(NCCCC)nc32)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(OC)nc(C)nc32)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(OCC)nc(C)nc32)C(Cl)[C@@H]1O
• InChI: InChI=1S/C18H30N5O4P.C17H26ClN4O3P.C17H28N5O4P.C16H26N5O4P.C16H25N4O4P/c1-5-6-8-19-18-21-15-12(16(26)22-18)20-10-23(15)17-14(25)13(24)11(27-17)7-9-28(2,3)4;1-6-24-16-13-15(20-10(2)21-16)22(9-19-13)17-12(18)14(23)11(25-17)7-8-26(3,4)5;1-5-7-18-17-20-14-11(15(25)21-17)19-9-22(14)16-13(24)12(23)10(26-16)6-8-27(2,3)4;1-5-17-16-19-13-10(14(24)20-16)18-8-21(13)15-12(23)11(22)9(25-15)6-7-26(2,3)4;1-9-18-14-11(15(19-9)23-2)17-8-20(14)16-13(22)12(21)10(24-16)6-7-25(3,4)5/h10-11,13-14,17,24-25H,2,5-9H2,1,3-4H3,(H2,19,21,22,26);9,11-12,14,17,23H,3,6-8H2,1-2,4-5H3;9-10,12-13,16,23-24H,2,5-8H2,1,3-4H3,(H2,18,20,21,25);8-9,11-12,15,22-23H,2,5-7H2,1,3-4H3,(H2,17,19,20,24);8,10,12-13,16,21-22H,3,6-7H2,1-2,4-5H3/t11-,13-,14?,17?;11-,12?,14-,17?;10-,12-,13?,16?;9-,11-,12?,15?;10-,12-,13?,16?/m11111/s1
• InChIKey: VAUJJPOWSSACNW-OXTSEEDWSA-N
• XLogP: 5.34
• TPSA: 560.68 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 32
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1961.47
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol?

The IUPAC name of 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol (CID 161247213) is 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol.

What is the SMILES notation for 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol?

The canonical SMILES for 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol is C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(NCC)nc32)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(NCCC)nc32)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(NCCCC)nc32)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(OC)nc(C)nc32)C(O)[C@@H]1O.C=P(C)(C)CC[C@H]1OC(n2cnc3c(OCC)nc(C)nc32)C(Cl)[C@@H]1O.

What is the InChIKey of 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol?

The InChIKey is VAUJJPOWSSACNW-OXTSEEDWSA-N. The full InChI is InChI=1S/C18H30N5O4P.C17H26ClN4O3P.C17H28N5O4P.C16H26N5O4P.C16H25N4O4P/c1-5-6-8-19-18-21-15-12(16(26)22-18)20-10-23(15)17-14(25)13(24)11(27-17)7-9-28(2,3)4;1-6-24-16-13-15(20-10(2)21-16)22(9-19-13)17-12(18)14(23)11(25-17)7-8-26(3,4)5;1-5-7-18-17-20-14-11(15(25)21-17)19-9-22(14)16-13(24)12(23)10(26-16)6-8-27(2,3)4;1-5-17-16-19-13-10(14(24)20-16)18-8-21(13)15-12(23)11(22)9(25-15)6-7-26(2,3)4;1-9-18-14-11(15(19-9)23-2)17-8-20(14)16-13(22)12(21)10(24-16)6-7-25(3,4)5/h10-11,13-14,17,24-25H,2,5-9H2,1,3-4H3,(H2,19,21,22,26);9,11-12,14,17,23H,3,6-8H2,1-2,4-5H3;9-10,12-13,16,23-24H,2,5-8H2,1,3-4H3,(H2,18,20,21,25);8-9,11-12,15,22-23H,2,5-7H2,1,3-4H3,(H2,17,19,20,24);8,10,12-13,16,21-22H,3,6-7H2,1-2,4-5H3/t11-,13-,14?,17?;11-,12?,14-,17?;10-,12-,13?,16?;9-,11-,12?,15?;10-,12-,13?,16?/m11111/s1.

What are the key properties of 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol?

2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 1961.47 g/mol, XLogP of 5.34, 32 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 161247213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).