methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate

C26H46N6O5Si2 — CID 89347003

IUPACmethyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate
SMILESCC[Si](CC)(CC)OC1[C@@H](O[Si](CC)(CC)CC)[C@@H](CN2CC2C(=O)OC)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C26H46N6O5Si2/c1-8-38(9-2,10-3)36-21-19(15-31-14-18(31)26(33)34-7)35-25(22(21)37-39(11-4,12-5)13-6)32-17-30-20-23(27)28-16-29-24(20)32/h16-19,21-22,25H,8-15H2,1-7H3,(H2,27,28,29)/t18?,19-,21+,22?,25-,31?/m1/s1
InChIKeyZQTRXSMEQLIWCM-FYNPAIHDSA-N
MW578.86 g/mol
LogP3.94
Rot. Bonds14

About methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate

methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate (PubChem CID 89347003) has the molecular formula C26H46N6O5Si2 and a molecular weight of 578.86 g/mol. Its IUPAC name is methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate
PubChem CID89347003
Molecular FormulaC26H46N6O5Si2
Molecular Weight578.86 g/mol
Exact Mass578.31
IUPAC Namemethyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate
SMILESCC[Si](CC)(CC)OC1[C@@H](O[Si](CC)(CC)CC)[C@@H](CN2CC2C(=O)OC)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C26H46N6O5Si2/c1-8-38(9-2,10-3)36-21-19(15-31-14-18(31)26(33)34-7)35-25(22(21)37-39(11-4,12-5)13-6)32-17-30-20-23(27)28-16-29-24(20)32/h16-19,21-22,25H,8-15H2,1-7H3,(H2,27,28,29)/t18?,19-,21+,22?,25-,31?/m1/s1
InChIKeyZQTRXSMEQLIWCM-FYNPAIHDSA-N
XLogP3.94
TPSA126.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.86
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate 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-[(2R,3R,4R,5R)-5-(aminomethyl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]purin-6-amine
CID 11454734
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
5-(6-aminopurin-9-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-ol
CID 19076332
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 51035118
9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine
CID 177352538
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
9-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 56634843

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate?
The IUPAC name of methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate (CID 89347003) is methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate.
What is the SMILES notation for methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate?
The canonical SMILES for methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate is CC[Si](CC)(CC)OC1[C@@H](O[Si](CC)(CC)CC)[C@@H](CN2CC2C(=O)OC)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate?
The InChIKey is ZQTRXSMEQLIWCM-FYNPAIHDSA-N. The full InChI is InChI=1S/C26H46N6O5Si2/c1-8-38(9-2,10-3)36-21-19(15-31-14-18(31)26(33)34-7)35-25(22(21)37-39(11-4,12-5)13-6)32-17-30-20-23(27)28-16-29-24(20)32/h16-19,21-22,25H,8-15H2,1-7H3,(H2,27,28,29)/t18?,19-,21+,22?,25-,31?/m1/s1.
What are the key properties of methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate?
methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate has a molecular weight of 578.86 g/mol, XLogP of 3.94, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]methyl]aziridine-2-carboxylate is sourced from PubChem (CID 89347003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).