propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate

C24H34N5O5P — CID 158157218

IUPACpropan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate
SMILESCc1ccccc1COP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)C[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/C24H34N5O5P/c1-16(2)34-24(30)18(4)12-35(31,33-11-20-9-7-6-8-17(20)3)15-32-19(5)10-29-14-28-21-22(25)26-13-27-23(21)29/h6-9,13-14,16,18-19H,10-12,15H2,1-5H3,(H2,25,26,27)/t18-,19-,35?/m1/s1
InChIKeyRCDRSSRZCYVHDH-MQOPQIQZSA-N
MW503.54 g/mol
LogP4.16
Rot. Bonds12

About propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate (PubChem CID 158157218) has the molecular formula C24H34N5O5P and a molecular weight of 503.54 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate
PubChem CID158157218
Molecular FormulaC24H34N5O5P
Molecular Weight503.54 g/mol
Exact Mass503.23
IUPAC Namepropan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate
SMILESCc1ccccc1COP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)C[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/C24H34N5O5P/c1-16(2)34-24(30)18(4)12-35(31,33-11-20-9-7-6-8-17(20)3)15-32-19(5)10-29-14-28-21-22(25)26-13-27-23(21)29/h6-9,13-14,16,18-19H,10-12,15H2,1-5H3,(H2,25,26,27)/t18-,19-,35?/m1/s1
InChIKeyRCDRSSRZCYVHDH-MQOPQIQZSA-N
XLogP4.16
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-9-[(2R)-2-[[(2-methylphenyl)methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]methoxy]propyl]purin-6-amine oxide
CID 163533217
9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 158925371
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
CID 155885364
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134409236
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-ethoxyphosphoryl]amino]propanoate
CID 163197549
propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 166551708
9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 135174059
lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate
CID 175674530
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate?
The IUPAC name of propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate (CID 158157218) is propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate?
The canonical SMILES for propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate is Cc1ccccc1COP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)C[C@@H](C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate?
The InChIKey is RCDRSSRZCYVHDH-MQOPQIQZSA-N. The full InChI is InChI=1S/C24H34N5O5P/c1-16(2)34-24(30)18(4)12-35(31,33-11-20-9-7-6-8-17(20)3)15-32-19(5)10-29-14-28-21-22(25)26-13-27-23(21)29/h6-9,13-14,16,18-19H,10-12,15H2,1-5H3,(H2,25,26,27)/t18-,19-,35?/m1/s1.
What are the key properties of propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate?
propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate has a molecular weight of 503.54 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 158157218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).