[(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

C42H76ClN13O12P2 — CID 165002261

IUPAC[(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
SMILESCCCCOC(=O)C(C)(C)Cl.CCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCCCC.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.N
InChIInChI=1S/C25H44N7O6P.C9H14N5O4P.C8H15ClO2.H3N/c1-8-10-12-36-22(33)24(4,5)30-39(35,31-25(6,7)23(34)37-13-11-9-2)17-38-18(3)14-32-16-29-19-20(26)27-15-28-21(19)32;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-4-5-6-11-7(10)8(2,3)9;/h15-16,18H,8-14,17H2,1-7H3,(H2,26,27,28)(H2,30,31,35);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);4-6H2,1-3H3;1H3/t18-;6-;;/m11../s1
InChIKeyLDYYEEFCWSSPCS-WFFDJXGSSA-N
MW1052.55 g/mol
LogP5.85
Rot. Bonds26

About [(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

[(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 (PubChem CID 165002261) has the molecular formula C42H76ClN13O12P2 and a molecular weight of 1052.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID165002261
Molecular FormulaC42H76ClN13O12P2
Molecular Weight1052.55 g/mol
Exact Mass1051.49
IUPAC Name[(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
SMILESCCCCOC(=O)C(C)(C)Cl.CCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCCCC.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.N
InChIInChI=1S/C25H44N7O6P.C9H14N5O4P.C8H15ClO2.H3N/c1-8-10-12-36-22(33)24(4,5)30-39(35,31-25(6,7)23(34)37-13-11-9-2)17-38-18(3)14-32-16-29-19-20(26)27-15-28-21(19)32;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-4-5-6-11-7(10)8(2,3)9;/h15-16,18H,8-14,17H2,1-7H3,(H2,26,27,28)(H2,30,31,35);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);4-6H2,1-3H3;1H3/t18-;6-;;/m11../s1
InChIKeyLDYYEEFCWSSPCS-WFFDJXGSSA-N
XLogP5.85
TPSA370.26 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001052.55
LogP ≤ 55.85
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;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 with MolForge

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Related Compounds

[(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
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
(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-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
CID 137360775
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
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
propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzenecarbothioyl)amino]phosphoryl]amino]-2-methylpropanoate
CID 166551653
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;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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCOC(=O)C(C)(C)Cl.CCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)OCCCC.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;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?
The InChIKey is LDYYEEFCWSSPCS-WFFDJXGSSA-N. The full InChI is InChI=1S/C25H44N7O6P.C9H14N5O4P.C8H15ClO2.H3N/c1-8-10-12-36-22(33)24(4,5)30-39(35,31-25(6,7)23(34)37-13-11-9-2)17-38-18(3)14-32-16-29-19-20(26)27-15-28-21(19)32;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-4-5-6-11-7(10)8(2,3)9;/h15-16,18H,8-14,17H2,1-7H3,(H2,26,27,28)(H2,30,31,35);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);4-6H2,1-3H3;1H3/t18-;6-;;/m11../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1052.55 g/mol, XLogP of 5.85, 26 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;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 is sourced from PubChem (CID 165002261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).