methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate

C27H30N6O5 — CID 134459860

IUPACmethyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate
SMILESCOC(=O)CNCC1OC(n2cnc3c(N)ncnc32)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C27H30N6O5/c1-35-21(34)13-29-12-20-23(36-14-18-8-4-2-5-9-18)24(37-15-19-10-6-3-7-11-19)27(38-20)33-17-32-22-25(28)30-16-31-26(22)33/h2-11,16-17,20,23-24,27,29H,12-15H2,1H3,(H2,28,30,31)
InChIKeyPQZHWNKYSRAARM-UHFFFAOYSA-N
MW518.57 g/mol
LogP2.24
Rot. Bonds11

About methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate

methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate (PubChem CID 134459860) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate
PubChem CID134459860
Molecular FormulaC27H30N6O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC Namemethyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate
SMILESCOC(=O)CNCC1OC(n2cnc3c(N)ncnc32)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C27H30N6O5/c1-35-21(34)13-29-12-20-23(36-14-18-8-4-2-5-9-18)24(37-15-19-10-6-3-7-11-19)27(38-20)33-17-32-22-25(28)30-16-31-26(22)33/h2-11,16-17,20,23-24,27,29H,12-15H2,1H3,(H2,28,30,31)
InChIKeyPQZHWNKYSRAARM-UHFFFAOYSA-N
XLogP2.24
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate with MolForge

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Related Compounds

2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetic acid
CID 134460357
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
methyl 2-[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-phenylmethoxyoxan-3-yl]acetate
CID 102161585
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate
CID 71045729
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
9-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 10962708
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
9-[4-methoxy-3-(2-methoxyethoxy)-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 76759659
9-[(3R,4S)-4-phenylmethoxyoxolan-3-yl]purin-6-amine
CID 10638769
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate
CID 10509405

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate?
The IUPAC name of methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate (CID 134459860) is methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate?
The canonical SMILES for methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate is COC(=O)CNCC1OC(n2cnc3c(N)ncnc32)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate?
The InChIKey is PQZHWNKYSRAARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-35-21(34)13-29-12-20-23(36-14-18-8-4-2-5-9-18)24(37-15-19-10-6-3-7-11-19)27(38-20)33-17-32-22-25(28)30-16-31-26(22)33/h2-11,16-17,20,23-24,27,29H,12-15H2,1H3,(H2,28,30,31).
What are the key properties of methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate?
methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate has a molecular weight of 518.57 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(6-aminopurin-9-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methylamino]acetate is sourced from PubChem (CID 134459860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).