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

C21H27N6O7P — CID 152908483

IUPACpropan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c([N+](=O)[O-])ncnc21)Oc1ccccc1
InChIInChI=1S/C21H27N6O7P/c1-14(2)33-21(28)16(4)25-35(31,34-17-8-6-5-7-9-17)13-32-15(3)10-26-12-24-18-19(26)22-11-23-20(18)27(29)30/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,25,31)/t15-,16-,35+/m1/s1
InChIKeyUGSLOFNDSVOPQD-KSMDVAPZSA-N
MW506.46 g/mol
LogP3.30
Rot. Bonds12

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

propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 152908483) has the molecular formula C21H27N6O7P and a molecular weight of 506.46 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID152908483
Molecular FormulaC21H27N6O7P
Molecular Weight506.46 g/mol
Exact Mass506.17
IUPAC Namepropan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c([N+](=O)[O-])ncnc21)Oc1ccccc1
InChIInChI=1S/C21H27N6O7P/c1-14(2)33-21(28)16(4)25-35(31,34-17-8-6-5-7-9-17)13-32-15(3)10-26-12-24-18-19(26)22-11-23-20(18)27(29)30/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,25,31)/t15-,16-,35+/m1/s1
InChIKeyUGSLOFNDSVOPQD-KSMDVAPZSA-N
XLogP3.30
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
(E)-but-2-enedioic acid;bis(propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate)
CID 71492247
(E)-but-2-enedioic acid;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 68516365
(E)-but-2-enedioic acid;propan-2-yl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 155433806
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 130441672
propan-2-yl (2S)-2-[[[(3S)-4-(6-aminopurin-9-yl)-3-methylbutyl]-phenoxyphosphoryl]amino]propanoate
CID 126629594
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate
CID 145420707
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
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-(1,3-benzodioxol-5-yloxy)phosphoryl]amino]propanoate
CID 86291465

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (CID 152908483) is propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c([N+](=O)[O-])ncnc21)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is UGSLOFNDSVOPQD-KSMDVAPZSA-N. The full InChI is InChI=1S/C21H27N6O7P/c1-14(2)33-21(28)16(4)25-35(31,34-17-8-6-5-7-9-17)13-32-15(3)10-26-12-24-18-19(26)22-11-23-20(18)27(29)30/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,25,31)/t15-,16-,35+/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 506.46 g/mol, XLogP of 3.30, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[[(2R)-1-(6-nitropurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 152908483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).