(1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile

C114H150N22O22P4 — CID 159382590

IUPAC(1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile
SMILESCC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)C(OCCOC)[C@H]1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21.CC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)C(OCCOC)[C@H]1O[P@]1O[C@](C)(c2ccccc2)[C@@H]2CCCN21.CC[C@H]1O[C@@H](n2cnc3c(OCCC#N)nc(C)nc32)C(OCCOC)[C@H]1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21.CC[C@H]1O[C@@H](n2cnc3c(OCCC#N)nc(C)nc32)C(OCCOC)[C@H]1O[P@]1O[C@](C)(c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/2C30H39N6O6P.2C27H36N5O5P/c2*1-5-22-25(41-43-36-15-9-13-23(36)30(3,42-43)21-11-7-6-8-12-21)26(38-18-17-37-4)29(40-22)35-19-32-24-27(35)33-20(2)34-28(24)39-16-10-14-31;2*1-5-20-23(36-38-32-13-9-12-21(32)27(3,37-38)19-10-7-6-8-11-19)24(34-15-14-33-4)26(35-20)31-17-30-22-18(2)28-16-29-25(22)31/h2*6-8,11-12,19,22-23,25-26,29H,5,9-10,13,15-18H2,1-4H3;2*6-8,10-11,16-17,20-21,23-24,26H,5,9,12-15H2,1-4H3/t22-,23+,25+,26?,29-,30-,43-;22-,23-,25+,26?,29-,30+,43+;20-,21+,23+,24?,26-,27-,38-;20-,21-,23+,24?,26-,27+,38+/m1111/s1
InChIKeyLLCHZKPJTYUCQW-LBCPIOALSA-N
MW2304.48 g/mol
LogP18.57
Rot. Bonds42

About (1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile

(1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile (PubChem CID 159382590) has the molecular formula C114H150N22O22P4 and a molecular weight of 2304.48 g/mol. Its IUPAC name is (1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile.

Molecular Properties

Compound Name(1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile
PubChem CID159382590
Molecular FormulaC114H150N22O22P4
Molecular Weight2304.48 g/mol
Exact Mass2303.02
IUPAC Name(1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile
SMILESCC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)C(OCCOC)[C@H]1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21.CC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)C(OCCOC)[C@H]1O[P@]1O[C@](C)(c2ccccc2)[C@@H]2CCCN21.CC[C@H]1O[C@@H](n2cnc3c(OCCC#N)nc(C)nc32)C(OCCOC)[C@H]1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21.CC[C@H]1O[C@@H](n2cnc3c(OCCC#N)nc(C)nc32)C(OCCOC)[C@H]1O[P@]1O[C@](C)(c2ccccc2)[C@@H]2CCCN21
InChIInChI=1S/2C30H39N6O6P.2C27H36N5O5P/c2*1-5-22-25(41-43-36-15-9-13-23(36)30(3,42-43)21-11-7-6-8-12-21)26(38-18-17-37-4)29(40-22)35-19-32-24-27(35)33-20(2)34-28(24)39-16-10-14-31;2*1-5-20-23(36-38-32-13-9-12-21(32)27(3,37-38)19-10-7-6-8-11-19)24(34-15-14-33-4)26(35-20)31-17-30-22-18(2)28-16-29-25(22)31/h2*6-8,11-12,19,22-23,25-26,29H,5,9-10,13,15-18H2,1-4H3;2*6-8,10-11,16-17,20-21,23-24,26H,5,9,12-15H2,1-4H3/t22-,23+,25+,26?,29-,30-,43-;22-,23-,25+,26?,29-,30+,43+;20-,21+,23+,24?,26-,27-,38-;20-,21-,23+,24?,26-,27+,38+/m1111/s1
InChIKeyLLCHZKPJTYUCQW-LBCPIOALSA-N
XLogP18.57
TPSA438.00 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds42
Heavy Atoms162
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002304.48
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze (1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile?
The IUPAC name of (1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile (CID 159382590) is (1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile.
What is the SMILES notation for (1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile?
The canonical SMILES for (1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile is CC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)C(OCCOC)[C@H]1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21.CC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)C(OCCOC)[C@H]1O[P@]1O[C@](C)(c2ccccc2)[C@@H]2CCCN21.CC[C@H]1O[C@@H](n2cnc3c(OCCC#N)nc(C)nc32)C(OCCOC)[C@H]1O[P@@]1O[C@@](C)(c2ccccc2)[C@H]2CCCN21.CC[C@H]1O[C@@H](n2cnc3c(OCCC#N)nc(C)nc32)C(OCCOC)[C@H]1O[P@]1O[C@](C)(c2ccccc2)[C@@H]2CCCN21.
What is the InChIKey of (1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile?
The InChIKey is LLCHZKPJTYUCQW-LBCPIOALSA-N. The full InChI is InChI=1S/2C30H39N6O6P.2C27H36N5O5P/c2*1-5-22-25(41-43-36-15-9-13-23(36)30(3,42-43)21-11-7-6-8-12-21)26(38-18-17-37-4)29(40-22)35-19-32-24-27(35)33-20(2)34-28(24)39-16-10-14-31;2*1-5-20-23(36-38-32-13-9-12-21(32)27(3,37-38)19-10-7-6-8-11-19)24(34-15-14-33-4)26(35-20)31-17-30-22-18(2)28-16-29-25(22)31/h2*6-8,11-12,19,22-23,25-26,29H,5,9-10,13,15-18H2,1-4H3;2*6-8,10-11,16-17,20-21,23-24,26H,5,9,12-15H2,1-4H3/t22-,23+,25+,26?,29-,30-,43-;22-,23-,25+,26?,29-,30+,43+;20-,21+,23+,24?,26-,27-,38-;20-,21-,23+,24?,26-,27+,38+/m1111/s1.
What are the key properties of (1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile?
(1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile has a molecular weight of 2304.48 g/mol, XLogP of 18.57, 42 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;(1S,3S,3aR)-1-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole;3-[9-[(2R,4S,5R)-4-[[(1R,3R,3aS)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile;3-[9-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]-2-methylpurin-6-yl]oxypropanenitrile is sourced from PubChem (CID 159382590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).