3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate

C21H29N6O5P — CID 142622660

IUPAC3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
SMILESCC(=O)OCCC(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C21H29N6O5P/c1-15(9-10-30-17(3)28)26-33(29,32-18-7-5-4-6-8-18)14-31-16(2)11-27-13-25-19-20(22)23-12-24-21(19)27/h4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,26,29)(H2,22,23,24)/t15?,16-,33?/m1/s1
InChIKeyYSSIESVOTOGQTJ-UUUNAHEISA-N
MW476.47 g/mol
LogP2.97
Rot. Bonds12

About 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate

3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate (PubChem CID 142622660) has the molecular formula C21H29N6O5P and a molecular weight of 476.47 g/mol. Its IUPAC name is 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate.

Molecular Properties

Compound Name3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
PubChem CID142622660
Molecular FormulaC21H29N6O5P
Molecular Weight476.47 g/mol
Exact Mass476.19
IUPAC Name3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
SMILESCC(=O)OCCC(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C21H29N6O5P/c1-15(9-10-30-17(3)28)26-33(29,32-18-7-5-4-6-8-18)14-31-16(2)11-27-13-25-19-20(22)23-12-24-21(19)27/h4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,26,29)(H2,22,23,24)/t15?,16-,33?/m1/s1
InChIKeyYSSIESVOTOGQTJ-UUUNAHEISA-N
XLogP2.97
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
(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-(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
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380
9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 155408974
(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-N-propan-2-yl-3-(trifluoromethoxy)propanamide
CID 166551686
methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 5482363

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate?
The IUPAC name of 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate (CID 142622660) is 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate.
What is the SMILES notation for 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate?
The canonical SMILES for 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate is CC(=O)OCCC(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate?
The InChIKey is YSSIESVOTOGQTJ-UUUNAHEISA-N. The full InChI is InChI=1S/C21H29N6O5P/c1-15(9-10-30-17(3)28)26-33(29,32-18-7-5-4-6-8-18)14-31-16(2)11-27-13-25-19-20(22)23-12-24-21(19)27/h4-8,12-13,15-16H,9-11,14H2,1-3H3,(H,26,29)(H2,22,23,24)/t15?,16-,33?/m1/s1.
What are the key properties of 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate?
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate has a molecular weight of 476.47 g/mol, XLogP of 2.97, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate is sourced from PubChem (CID 142622660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).