9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine

C22H31N6O5P — CID 155408974

IUPAC9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C(C)C)C1OCCO1)Oc1ccccc1
InChIInChI=1S/C22H31N6O5P/c1-15(2)18(22-30-9-10-31-22)27-34(29,33-17-7-5-4-6-8-17)14-32-16(3)11-28-13-26-19-20(23)24-12-25-21(19)28/h4-8,12-13,15-16,18,22H,9-11,14H2,1-3H3,(H,27,29)(H2,23,24,25)
InChIKeyLXYWODZWSFOIEB-UHFFFAOYSA-N
MW490.50 g/mol
LogP3.03
Rot. Bonds11

About 9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine

9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 155408974) has the molecular formula C22H31N6O5P and a molecular weight of 490.50 g/mol. Its IUPAC name is 9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
PubChem CID155408974
Molecular FormulaC22H31N6O5P
Molecular Weight490.50 g/mol
Exact Mass490.21
IUPAC Name9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C(C)C)C1OCCO1)Oc1ccccc1
InChIInChI=1S/C22H31N6O5P/c1-15(2)18(22-30-9-10-31-22)27-34(29,33-17-7-5-4-6-8-17)14-32-16(3)11-28-13-26-19-20(23)24-12-25-21(19)28/h4-8,12-13,15-16,18,22H,9-11,14H2,1-3H3,(H,27,29)(H2,23,24,25)
InChIKeyLXYWODZWSFOIEB-UHFFFAOYSA-N
XLogP3.03
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine with MolForge

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Related Compounds

9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 156523033
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
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)-2-[[[[(1S)-1-(1,3-dioxolan-2-yl)propyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine
CID 158388752
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate
CID 166551834
3-[(2R)-2-[[[[(1S)-1-(1,3-dioxepan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]imidazo[4,5-b]pyridin-7-amine
CID 162068923
(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
(E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 138556257

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine (CID 155408974) is 9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine is CC(Cn1cnc2c(N)ncnc21)OCP(=O)(NC(C(C)C)C1OCCO1)Oc1ccccc1.
What is the InChIKey of 9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is LXYWODZWSFOIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N6O5P/c1-15(2)18(22-30-9-10-31-22)27-34(29,33-17-7-5-4-6-8-17)14-32-16(3)11-28-13-26-19-20(23)24-12-25-21(19)28/h4-8,12-13,15-16,18,22H,9-11,14H2,1-3H3,(H,27,29)(H2,23,24,25).
What are the key properties of 9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 490.50 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 155408974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).