9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine

C20H29N6O4P — CID 141475805

IUPAC9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
SMILESCC(C)O[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C20H29N6O4P/c1-14(2)29-16(4)25-31(27,30-17-8-6-5-7-9-17)13-28-15(3)10-26-12-24-18-19(21)22-11-23-20(18)26/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,25,27)(H2,21,22,23)/t15-,16-,31-/m1/s1
InChIKeyINWIKFHPIVBBKL-ZBVVXIQFSA-N
MW448.46 g/mol
LogP3.40
Rot. Bonds11

About 9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 141475805) has the molecular formula C20H29N6O4P and a molecular weight of 448.46 g/mol. Its IUPAC name is 9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
PubChem CID141475805
Molecular FormulaC20H29N6O4P
Molecular Weight448.46 g/mol
Exact Mass448.20
IUPAC Name9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
SMILESCC(C)O[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C20H29N6O4P/c1-14(2)29-16(4)25-31(27,30-17-8-6-5-7-9-17)13-28-15(3)10-26-12-24-18-19(21)22-11-23-20(18)26/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,25,27)(H2,21,22,23)/t15-,16-,31-/m1/s1
InChIKeyINWIKFHPIVBBKL-ZBVVXIQFSA-N
XLogP3.40
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoic acid;(E)-but-2-enedioic acid
CID 138556306
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 155408974
(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
9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 156523033
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-3-(trifluoromethoxy)propanoate
CID 145420707
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine (CID 141475805) is 9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine is CC(C)O[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of 9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is INWIKFHPIVBBKL-ZBVVXIQFSA-N. The full InChI is InChI=1S/C20H29N6O4P/c1-14(2)29-16(4)25-31(27,30-17-8-6-5-7-9-17)13-28-15(3)10-26-12-24-18-19(21)22-11-23-20(18)26/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,25,27)(H2,21,22,23)/t15-,16-,31-/m1/s1.
What are the key properties of 9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 448.46 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 141475805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).