methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate

C99H169N25O29P4 — CID 159740333

IUPACmethane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate
SMILESC.C.C.C.CC(C)OC(=O)CCO.CCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCC(=O)OC(C)C.CCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1cccc(C#N)c1.CCCOC(=O)C(C)(C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCC(=O)OC(C)C.CCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCC(=O)OC(C)C
InChIInChI=1S/C23H30N7O5P.3C22H37N6O7P.C6H12O3.4CH4/c1-5-9-33-22(31)23(3,4)29-36(32,35-18-8-6-7-17(10-18)11-24)15-34-16(2)12-30-14-28-19-20(25)26-13-27-21(19)30;3*1-7-9-32-21(30)22(5,6)27-36(31,34-10-8-17(29)35-15(2)3)14-33-16(4)11-28-13-26-18-19(23)24-12-25-20(18)28;1-5(2)9-6(8)3-4-7;;;;/h6-8,10,13-14,16H,5,9,12,15H2,1-4H3,(H,29,32)(H2,25,26,27);3*12-13,15-16H,7-11,14H2,1-6H3,(H,27,31)(H2,23,24,25);5,7H,3-4H2,1-2H3;4*1H4/t2*16-,36?;16-,36+;16-,36-;;;;;/m1111...../s1
InChIKeyNCJJXQDLFCNBAR-RYUMEALXSA-N
MW2297.48 g/mol
LogP14.03
Rot. Bonds60

About methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate

methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 159740333) has the molecular formula C99H169N25O29P4 and a molecular weight of 2297.48 g/mol. Its IUPAC name is methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate
PubChem CID159740333
Molecular FormulaC99H169N25O29P4
Molecular Weight2297.48 g/mol
Exact Mass2296.15
IUPAC Namemethane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate
SMILESC.C.C.C.CC(C)OC(=O)CCO.CCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCC(=O)OC(C)C.CCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1cccc(C#N)c1.CCCOC(=O)C(C)(C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCC(=O)OC(C)C.CCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCC(=O)OC(C)C
InChIInChI=1S/C23H30N7O5P.3C22H37N6O7P.C6H12O3.4CH4/c1-5-9-33-22(31)23(3,4)29-36(32,35-18-8-6-7-17(10-18)11-24)15-34-16(2)12-30-14-28-19-20(25)26-13-27-21(19)30;3*1-7-9-32-21(30)22(5,6)27-36(31,34-10-8-17(29)35-15(2)3)14-33-16(4)11-28-13-26-18-19(23)24-12-25-20(18)28;1-5(2)9-6(8)3-4-7;;;;/h6-8,10,13-14,16H,5,9,12,15H2,1-4H3,(H,29,32)(H2,25,26,27);3*12-13,15-16H,7-11,14H2,1-6H3,(H,27,31)(H2,23,24,25);5,7H,3-4H2,1-2H3;4*1H4/t2*16-,36?;16-,36+;16-,36-;;;;;/m1111...../s1
InChIKeyNCJJXQDLFCNBAR-RYUMEALXSA-N
XLogP14.03
TPSA723.14 Ų
H-Bond Donors9
H-Bond Acceptors50
Rotatable Bonds60
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002297.48
LogP ≤ 514.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxy-2-methylbutanoate
CID 135163882
propan-2-yl 3-[2-[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoate
CID 135147517
propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxymethyl]benzoate
CID 135147484
pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate
CID 134284452
3-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]oxyethyl]benzoic acid
CID 135154956
hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate
CID 134816720
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380
propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoate
CID 135154441
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
propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]phosphoryl]amino]-2-methylpropanoate
CID 135154481
ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate
CID 123569930
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

Frequently Asked Questions

What is the IUPAC name of methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate (CID 159740333) is methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate is C.C.C.C.CC(C)OC(=O)CCO.CCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCC(=O)OC(C)C.CCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1cccc(C#N)c1.CCCOC(=O)C(C)(C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCC(=O)OC(C)C.CCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCC(=O)OC(C)C.
What is the InChIKey of methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate?
The InChIKey is NCJJXQDLFCNBAR-RYUMEALXSA-N. The full InChI is InChI=1S/C23H30N7O5P.3C22H37N6O7P.C6H12O3.4CH4/c1-5-9-33-22(31)23(3,4)29-36(32,35-18-8-6-7-17(10-18)11-24)15-34-16(2)12-30-14-28-19-20(25)26-13-27-21(19)30;3*1-7-9-32-21(30)22(5,6)27-36(31,34-10-8-17(29)35-15(2)3)14-33-16(4)11-28-13-26-18-19(23)24-12-25-20(18)28;1-5(2)9-6(8)3-4-7;;;;/h6-8,10,13-14,16H,5,9,12,15H2,1-4H3,(H,29,32)(H2,25,26,27);3*12-13,15-16H,7-11,14H2,1-6H3,(H,27,31)(H2,23,24,25);5,7H,3-4H2,1-2H3;4*1H4/t2*16-,36?;16-,36+;16-,36-;;;;;/m1111...../s1.
What are the key properties of methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate?
methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 2297.48 g/mol, XLogP of 14.03, 60 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for methane;propan-2-yl 3-hydroxypropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-cyanophenoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate;propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 159740333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).