methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate

C20H25N6O6P — CID 166551834

IUPACmethyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate
SMILESCOC(=O)C1(N[P@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)Oc2ccccc2)COC1
InChIInChI=1S/C20H25N6O6P/c1-14(8-26-12-24-16-17(21)22-11-23-18(16)26)31-13-33(28,32-15-6-4-3-5-7-15)25-20(9-30-10-20)19(27)29-2/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,25,28)(H2,21,22,23)/t14-,33+/m1/s1
InChIKeyNDOAFYGTEJNUSD-GSLRCMBYSA-N
MW476.43 g/mol
LogP1.57
Rot. Bonds10

About methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate

methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate (PubChem CID 166551834) has the molecular formula C20H25N6O6P and a molecular weight of 476.43 g/mol. Its IUPAC name is methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate
PubChem CID166551834
Molecular FormulaC20H25N6O6P
Molecular Weight476.43 g/mol
Exact Mass476.16
IUPAC Namemethyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate
SMILESCOC(=O)C1(N[P@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)Oc2ccccc2)COC1
InChIInChI=1S/C20H25N6O6P/c1-14(8-26-12-24-16-17(21)22-11-23-18(16)26)31-13-33(28,32-15-6-4-3-5-7-15)25-20(9-30-10-20)19(27)29-2/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,25,28)(H2,21,22,23)/t14-,33+/m1/s1
InChIKeyNDOAFYGTEJNUSD-GSLRCMBYSA-N
XLogP1.57
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-fluorophenoxy)phosphoryl]amino]oxetane-3-carboxylate
CID 166551833
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
9-[2-[[[[1-(1,3-dioxolan-2-yl)-2-methylpropyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 155408974
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
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380
(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
(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 methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate (CID 166551834) is methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate is COC(=O)C1(N[P@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)Oc2ccccc2)COC1.
What is the InChIKey of methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate?
The InChIKey is NDOAFYGTEJNUSD-GSLRCMBYSA-N. The full InChI is InChI=1S/C20H25N6O6P/c1-14(8-26-12-24-16-17(21)22-11-23-18(16)26)31-13-33(28,32-15-6-4-3-5-7-15)25-20(9-30-10-20)19(27)29-2/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,25,28)(H2,21,22,23)/t14-,33+/m1/s1.
What are the key properties of methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate?
methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate has a molecular weight of 476.43 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]oxetane-3-carboxylate is sourced from PubChem (CID 166551834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).