[(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

C51H94ClN13O12P2 — CID 165082969

IUPAC[(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
SMILESCCCCCCCOC(=O)C(C)(C)Cl.CCCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCCCCCCC.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.N
InChIInChI=1S/C31H56N7O6P.C11H21ClO2.C9H14N5O4P.H3N/c1-8-10-12-14-16-18-42-28(39)30(4,5)36-45(41,37-31(6,7)29(40)43-19-17-15-13-11-9-2)23-44-24(3)20-38-22-35-25-26(32)33-21-34-27(25)38;1-4-5-6-7-8-9-14-10(13)11(2,3)12;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;/h21-22,24H,8-20,23H2,1-7H3,(H2,32,33,34)(H2,36,37,41);4-9H2,1-3H3;3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1H3/t24-;;6-;/m1.1./s1
InChIKeyJZOHCTYQWDAUSZ-KRZZOBBCSA-N
MW1178.79 g/mol
LogP9.36
Rot. Bonds35

About [(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

[(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 (PubChem CID 165082969) has the molecular formula C51H94ClN13O12P2 and a molecular weight of 1178.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID165082969
Molecular FormulaC51H94ClN13O12P2
Molecular Weight1178.79 g/mol
Exact Mass1177.63
IUPAC Name[(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
SMILESCCCCCCCOC(=O)C(C)(C)Cl.CCCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCCCCCCC.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.N
InChIInChI=1S/C31H56N7O6P.C11H21ClO2.C9H14N5O4P.H3N/c1-8-10-12-14-16-18-42-28(39)30(4,5)36-45(41,37-31(6,7)29(40)43-19-17-15-13-11-9-2)23-44-24(3)20-38-22-35-25-26(32)33-21-34-27(25)38;1-4-5-6-7-8-9-14-10(13)11(2,3)12;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;/h21-22,24H,8-20,23H2,1-7H3,(H2,32,33,34)(H2,36,37,41);4-9H2,1-3H3;3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1H3/t24-;;6-;/m1.1./s1
InChIKeyJZOHCTYQWDAUSZ-KRZZOBBCSA-N
XLogP9.36
TPSA370.26 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001178.79
LogP ≤ 59.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-butoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;butyl 2-chloro-2-methylpropanoate
CID 165002261
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
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate;2-methylpropyl 1-chlorocyclopropane-1-carboxylate;pentyl 2-chloro-2-methylpropanoate
CID 164978808
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
(3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid
CID 126568989
(3S)-3-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid
CID 126568789
(3S)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid
CID 126568991
(3R)-3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid
CID 126568970
hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[2.2.1]heptanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
CID 162724833
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
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 (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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCOC(=O)C(C)(C)Cl.CCCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCCCCCCC.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.N.
What is the InChIKey of [(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?
The InChIKey is JZOHCTYQWDAUSZ-KRZZOBBCSA-N. The full InChI is InChI=1S/C31H56N7O6P.C11H21ClO2.C9H14N5O4P.H3N/c1-8-10-12-14-16-18-42-28(39)30(4,5)36-45(41,37-31(6,7)29(40)43-19-17-15-13-11-9-2)23-44-24(3)20-38-22-35-25-26(32)33-21-34-27(25)38;1-4-5-6-7-8-9-14-10(13)11(2,3)12;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;/h21-22,24H,8-20,23H2,1-7H3,(H2,32,33,34)(H2,36,37,41);4-9H2,1-3H3;3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1H3/t24-;;6-;/m1.1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1178.79 g/mol, XLogP of 9.36, 35 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 165082969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).