9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine

C21H29N6O5P — CID 156523033

IUPAC9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](C)C1COCCO1)Oc1ccccc1
InChIInChI=1S/C21H29N6O5P/c1-15(10-27-13-25-19-20(22)23-12-24-21(19)27)31-14-33(28,32-17-6-4-3-5-7-17)26-16(2)18-11-29-8-9-30-18/h3-7,12-13,15-16,18H,8-11,14H2,1-2H3,(H,26,28)(H2,22,23,24)/t15-,16+,18?,33?/m1/s1
InChIKeyFGKOVMIUGSKRCM-YJTVVGGPSA-N
MW476.47 g/mol
LogP2.44
Rot. Bonds10

About 9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 156523033) has the molecular formula C21H29N6O5P and a molecular weight of 476.47 g/mol. Its IUPAC name is 9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
PubChem CID156523033
Molecular FormulaC21H29N6O5P
Molecular Weight476.47 g/mol
Exact Mass476.19
IUPAC Name9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](C)C1COCCO1)Oc1ccccc1
InChIInChI=1S/C21H29N6O5P/c1-15(10-27-13-25-19-20(22)23-12-24-21(19)27)31-14-33(28,32-17-6-4-3-5-7-17)26-16(2)18-11-29-8-9-30-18/h3-7,12-13,15-16,18H,8-11,14H2,1-2H3,(H,26,28)(H2,22,23,24)/t15-,16+,18?,33?/m1/s1
InChIKeyFGKOVMIUGSKRCM-YJTVVGGPSA-N
XLogP2.44
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 155408974
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
(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
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
(E)-but-2-enedioic acid;cyclobutyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 138556257
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
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine (CID 156523033) is 9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](C)C1COCCO1)Oc1ccccc1.
What is the InChIKey of 9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is FGKOVMIUGSKRCM-YJTVVGGPSA-N. The full InChI is InChI=1S/C21H29N6O5P/c1-15(10-27-13-25-19-20(22)23-12-24-21(19)27)31-14-33(28,32-17-6-4-3-5-7-17)26-16(2)18-11-29-8-9-30-18/h3-7,12-13,15-16,18H,8-11,14H2,1-2H3,(H,26,28)(H2,22,23,24)/t15-,16+,18?,33?/m1/s1.
What are the key properties of 9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 476.47 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[[[(1S)-1-(1,4-dioxan-2-yl)ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 156523033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).