[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

C69H113ClN19O16P3 — CID 157439051

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
SMILESCCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)C(=O)OC(C)C.CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1.CCCCCCOC(=O)C(C)(C)NP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C25H36ClN6O5P.C25H44N7O6P.C19H33N6O5P/c1-5-6-7-8-13-35-24(33)25(3,4)31-38(34,37-20-11-9-19(26)10-12-20)17-36-18(2)14-32-16-30-21-22(27)28-15-29-23(21)32;1-8-9-10-11-12-36-24(34)25(6,7)31-39(35,30-19(5)23(33)38-17(2)3)16-37-18(4)13-32-15-29-20-21(26)27-14-28-22(20)32;1-5-6-7-8-9-29-18(26)19(3,4)24-31(27,28)13-30-14(2)10-25-12-23-15-16(20)21-11-22-17(15)25/h9-12,15-16,18H,5-8,13-14,17H2,1-4H3,(H,31,34)(H2,27,28,29);14-15,17-19H,8-13,16H2,1-7H3,(H2,26,27,28)(H2,30,31,35);11-12,14H,5-10,13H2,1-4H3,(H2,20,21,22)(H2,24,27,28)/t18-,38?;18-,19-,39?;14-/m111/s1
InChIKeyBRLHZOALWSPKKV-CRBKREGJSA-N
MW1593.15 g/mol
LogP11.02
Rot. Bonds45

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 157439051) has the molecular formula C69H113ClN19O16P3 and a molecular weight of 1593.15 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
PubChem CID157439051
Molecular FormulaC69H113ClN19O16P3
Molecular Weight1593.15 g/mol
Exact Mass1591.75
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
SMILESCCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)C(=O)OC(C)C.CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1.CCCCCCOC(=O)C(C)(C)NP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C25H36ClN6O5P.C25H44N7O6P.C19H33N6O5P/c1-5-6-7-8-13-35-24(33)25(3,4)31-38(34,37-20-11-9-19(26)10-12-20)17-36-18(2)14-32-16-30-21-22(27)28-15-29-23(21)32;1-8-9-10-11-12-36-24(34)25(6,7)31-39(35,30-19(5)23(33)38-17(2)3)16-37-18(4)13-32-15-29-20-21(26)27-14-28-22(20)32;1-5-6-7-8-9-29-18(26)19(3,4)24-31(27,28)13-30-14(2)10-25-12-23-15-16(20)21-11-22-17(15)25/h9-12,15-16,18H,5-8,13-14,17H2,1-4H3,(H,31,34)(H2,27,28,29);14-15,17-19H,8-13,16H2,1-7H3,(H2,26,27,28)(H2,30,31,35);11-12,14H,5-10,13H2,1-4H3,(H2,20,21,22)(H2,24,27,28)/t18-,38?;18-,19-,39?;14-/m111/s1
InChIKeyBRLHZOALWSPKKV-CRBKREGJSA-N
XLogP11.02
TPSA470.54 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds45
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001593.15
LogP ≤ 511.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate with MolForge

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Related Compounds

hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
CID 137360775
CID 158254923
CID 158254923
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 73335909
hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 162724718
hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate
CID 134284266
propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
CID 137360674
propan-2-yl 3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
CID 170349755
butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate
CID 176870161
propan-2-yl (3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
CID 126578228
butyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 166551597
hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate
CID 134816720
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;heptyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-heptoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;heptyl 2-chloro-2-methylpropanoate
CID 165082969

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (CID 157439051) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)C(=O)OC(C)C.CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1.CCCCCCOC(=O)C(C)(C)NP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?
The InChIKey is BRLHZOALWSPKKV-CRBKREGJSA-N. The full InChI is InChI=1S/C25H36ClN6O5P.C25H44N7O6P.C19H33N6O5P/c1-5-6-7-8-13-35-24(33)25(3,4)31-38(34,37-20-11-9-19(26)10-12-20)17-36-18(2)14-32-16-30-21-22(27)28-15-29-23(21)32;1-8-9-10-11-12-36-24(34)25(6,7)31-39(35,30-19(5)23(33)38-17(2)3)16-37-18(4)13-32-15-29-20-21(26)27-14-28-22(20)32;1-5-6-7-8-9-29-18(26)19(3,4)24-31(27,28)13-30-14(2)10-25-12-23-15-16(20)21-11-22-17(15)25/h9-12,15-16,18H,5-8,13-14,17H2,1-4H3,(H,31,34)(H2,27,28,29);14-15,17-19H,8-13,16H2,1-7H3,(H2,26,27,28)(H2,30,31,35);11-12,14H,5-10,13H2,1-4H3,(H2,20,21,22)(H2,24,27,28)/t18-,38?;18-,19-,39?;14-/m111/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 1593.15 g/mol, XLogP of 11.02, 45 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate;hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 157439051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).