2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid

C20H25FN7O5P — CID 139431352

IUPAC2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid
SMILESC[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(NC(=O)c1ccc(F)cc1)NC(C)(C)C(=O)O
InChIInChI=1S/C20H25FN7O5P/c1-12(8-28-10-25-15-16(22)23-9-24-17(15)28)33-11-34(32,27-20(2,3)19(30)31)26-18(29)13-4-6-14(21)7-5-13/h4-7,9-10,12H,8,11H2,1-3H3,(H,30,31)(H2,22,23,24)(H2,26,27,29,32)/t12-,34?/m0/s1
InChIKeyVQOYHSMYXXQNNY-GZVXZICHSA-N
MW493.44 g/mol
LogP1.99
Rot. Bonds10

About 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid

2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid (PubChem CID 139431352) has the molecular formula C20H25FN7O5P and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid
PubChem CID139431352
Molecular FormulaC20H25FN7O5P
Molecular Weight493.44 g/mol
Exact Mass493.16
IUPAC Name2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid
SMILESC[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(NC(=O)c1ccc(F)cc1)NC(C)(C)C(=O)O
InChIInChI=1S/C20H25FN7O5P/c1-12(8-28-10-25-15-16(22)23-9-24-17(15)28)33-11-34(32,27-20(2,3)19(30)31)26-18(29)13-4-6-14(21)7-5-13/h4-7,9-10,12H,8,11H2,1-3H3,(H,30,31)(H2,22,23,24)(H2,26,27,29,32)/t12-,34?/m0/s1
InChIKeyVQOYHSMYXXQNNY-GZVXZICHSA-N
XLogP1.99
TPSA174.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
CID 153426472
2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid
CID 139431294
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid
CID 139431339
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
CID 139431286
propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
CID 139431281
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid
CID 166756607
propyl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoate
CID 139431526
2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1R)-1-(3-fluorophenyl)ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
CID 166756712
2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
CID 166756682
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
CID 166756745
2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]phosphoryl]amino]-2-methylpropanoic acid
CID 166756684
2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid
CID 166756593

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid (CID 139431352) is 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid is C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(NC(=O)c1ccc(F)cc1)NC(C)(C)C(=O)O.
What is the InChIKey of 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid?
The InChIKey is VQOYHSMYXXQNNY-GZVXZICHSA-N. The full InChI is InChI=1S/C20H25FN7O5P/c1-12(8-28-10-25-15-16(22)23-9-24-17(15)28)33-11-34(32,27-20(2,3)19(30)31)26-18(29)13-4-6-14(21)7-5-13/h4-7,9-10,12H,8,11H2,1-3H3,(H,30,31)(H2,22,23,24)(H2,26,27,29,32)/t12-,34?/m0/s1.
What are the key properties of 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid?
2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 493.44 g/mol, XLogP of 1.99, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-fluorobenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 139431352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).