CID 158254923

C42H69Cl2FN12O11P2V — CID 158254923

IUPAC—
SMILESCCCCCOC(=O)C(C)(C)N.CCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Cl.[3H]F.[V]
InChIInChI=1S/C24H34ClN6O5P.C9H14N5O4P.C9H19NO2.ClH.FH.V/c1-5-6-7-12-34-23(32)24(3,4)30-37(33,36-19-10-8-18(25)9-11-19)16-35-17(2)13-31-15-29-20-21(26)27-14-28-22(20)31;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-4-5-6-7-12-8(11)9(2,3)10;;;/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3,(H,30,33)(H2,26,27,28);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);4-7,10H2,1-3H3;2*1H;/t17-,37?;6-;;;;/m11..../s1/i/hT
InChIKeyYGLFKPAHRJNSGG-TWZCMWTGSA-N
MW1122.89 g/mol
LogP6.78
Rot. Bonds24

About CID 158254923

CID 158254923 (PubChem CID 158254923) has the molecular formula C42H69Cl2FN12O11P2V and a molecular weight of 1122.89 g/mol.

Molecular Properties

Compound NameCID 158254923
PubChem CID158254923
Molecular FormulaC42H69Cl2FN12O11P2V
Molecular Weight1122.89 g/mol
Exact Mass1121.36
IUPAC Name—
SMILESCCCCCOC(=O)C(C)(C)N.CCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Cl.[3H]F.[V]
InChIInChI=1S/C24H34ClN6O5P.C9H14N5O4P.C9H19NO2.ClH.FH.V/c1-5-6-7-12-34-23(32)24(3,4)30-37(33,36-19-10-8-18(25)9-11-19)16-35-17(2)13-31-15-29-20-21(26)27-14-28-22(20)31;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-4-5-6-7-12-8(11)9(2,3)10;;;/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3,(H,30,33)(H2,26,27,28);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);4-7,10H2,1-3H3;2*1H;/t17-,37?;6-;;;;/m11..../s1/i/hT
InChIKeyYGLFKPAHRJNSGG-TWZCMWTGSA-N
XLogP6.78
TPSA332.18 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001122.89
LogP ≤ 56.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

[(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
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 73335909
[(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
[(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
pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[methyl-[(2R)-1-oxo-1-pentoxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
CID 137360804
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380
pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate
CID 134284452
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
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 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate;propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 158561557
pentyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-oxo-3-propan-2-yloxypropoxy)phosphoryl]amino]-2-methylpropanoate
CID 135147507

Frequently Asked Questions

What is the IUPAC name of CID 158254923?
The IUPAC name of CID 158254923 (CID 158254923) is not available.
What is the SMILES notation for CID 158254923?
The canonical SMILES for CID 158254923 is CCCCCOC(=O)C(C)(C)N.CCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1.C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Cl.[3H]F.[V].
What is the InChIKey of CID 158254923?
The InChIKey is YGLFKPAHRJNSGG-TWZCMWTGSA-N. The full InChI is InChI=1S/C24H34ClN6O5P.C9H14N5O4P.C9H19NO2.ClH.FH.V/c1-5-6-7-12-34-23(32)24(3,4)30-37(33,36-19-10-8-18(25)9-11-19)16-35-17(2)13-31-15-29-20-21(26)27-14-28-22(20)31;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;1-4-5-6-7-12-8(11)9(2,3)10;;;/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3,(H,30,33)(H2,26,27,28);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);4-7,10H2,1-3H3;2*1H;/t17-,37?;6-;;;;/m11..../s1/i/hT.
What are the key properties of CID 158254923?
CID 158254923 has a molecular weight of 1122.89 g/mol, XLogP of 6.78, 24 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158254923 is sourced from PubChem (CID 158254923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).