propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate

C21H33N6O5P — CID 143073094

IUPACpropan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate
SMILESC/C=C\C(=C/C)OP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)C(=O)OC(C)C
InChIInChI=1S/C21H33N6O5P/c1-7-9-17(8-2)32-33(29,26-16(6)21(28)31-14(3)4)13-30-15(5)10-27-12-25-18-19(22)23-11-24-20(18)27/h7-9,11-12,14-16H,10,13H2,1-6H3,(H,26,29)(H2,22,23,24)/b9-7-,17-8+/t15-,16-,33?/m1/s1
InChIKeyBBMMZXKUEUTVDG-WBIUGEIMSA-N
MW480.51 g/mol
LogP3.39
Rot. Bonds12

About propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate (PubChem CID 143073094) has the molecular formula C21H33N6O5P and a molecular weight of 480.51 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate
PubChem CID143073094
Molecular FormulaC21H33N6O5P
Molecular Weight480.51 g/mol
Exact Mass480.23
IUPAC Namepropan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate
SMILESC/C=C\C(=C/C)OP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)C(=O)OC(C)C
InChIInChI=1S/C21H33N6O5P/c1-7-9-17(8-2)32-33(29,26-16(6)21(28)31-14(3)4)13-30-15(5)10-27-12-25-18-19(22)23-11-24-20(18)27/h7-9,11-12,14-16H,10,13H2,1-6H3,(H,26,29)(H2,22,23,24)/b9-7-,17-8+/t15-,16-,33?/m1/s1
InChIKeyBBMMZXKUEUTVDG-WBIUGEIMSA-N
XLogP3.39
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-ethoxyphosphoryl]amino]propanoate
CID 163197549
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
CID 155885364
lithium [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinate
CID 175674530
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
propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 176870158
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dicyclopentylmethylideneamino)oxyphosphoryl]amino]propanoate
CID 129270360
propan-2-yl 2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
CID 137360674
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(3-oxo-3-propan-2-yloxypropyl)amino]phosphoryl]amino]propanoate
CID 126568839
butyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 166551597

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate (CID 143073094) is propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate is C/C=C\C(=C/C)OP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate?
The InChIKey is BBMMZXKUEUTVDG-WBIUGEIMSA-N. The full InChI is InChI=1S/C21H33N6O5P/c1-7-9-17(8-2)32-33(29,26-16(6)21(28)31-14(3)4)13-30-15(5)10-27-12-25-18-19(22)23-11-24-20(18)27/h7-9,11-12,14-16H,10,13H2,1-6H3,(H,26,29)(H2,22,23,24)/b9-7-,17-8+/t15-,16-,33?/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate?
propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate has a molecular weight of 480.51 g/mol, XLogP of 3.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyphosphoryl]amino]propanoate is sourced from PubChem (CID 143073094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).