methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

C19H25N6O5P — CID 5482360

IUPACmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C19H25N6O5P/c1-13(9-25-11-23-16-17(20)21-10-22-18(16)25)29-12-31(27,24-14(2)19(26)28-3)30-15-7-5-4-6-8-15/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,24,27)(H2,20,21,22)/t13-,14+,31?/m1/s1
InChIKeyCHUKKLIYPXUHTH-JMRRJAMASA-N
MW448.42 g/mol
LogP2.19
Rot. Bonds10

About methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 5482360) has the molecular formula C19H25N6O5P and a molecular weight of 448.42 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID5482360
Molecular FormulaC19H25N6O5P
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Namemethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C19H25N6O5P/c1-13(9-25-11-23-16-17(20)21-10-22-18(16)25)29-12-31(27,24-14(2)19(26)28-3)30-15-7-5-4-6-8-15/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,24,27)(H2,20,21,22)/t13-,14+,31?/m1/s1
InChIKeyCHUKKLIYPXUHTH-JMRRJAMASA-N
XLogP2.19
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (CID 5482360) is methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is CHUKKLIYPXUHTH-JMRRJAMASA-N. The full InChI is InChI=1S/C19H25N6O5P/c1-13(9-25-11-23-16-17(20)21-10-22-18(16)25)29-12-31(27,24-14(2)19(26)28-3)30-15-7-5-4-6-8-15/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,24,27)(H2,20,21,22)/t13-,14+,31?/m1/s1.
What are the key properties of methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 448.42 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 5482360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).