tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate

C24H32N6O4 — CID 110145907

IUPACtert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate
SMILESC[C@H](c1ccccc1)N(C[C@@H]1C[C@H](O)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32N6O4/c1-14(15-8-6-5-7-9-15)29(23(33)34-24(2,3)4)11-16-10-17(31)19(20(16)32)30-13-28-18-21(25)26-12-27-22(18)30/h5-9,12-14,16-17,19-20,31-32H,10-11H2,1-4H3,(H2,25,26,27)/t14-,16+,17+,19-,20-/m1/s1
InChIKeyBXUJFNTUIUISJA-SQRAORDBSA-N
MW468.56 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate

tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate (PubChem CID 110145907) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate
PubChem CID110145907
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Nametert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate
SMILESC[C@H](c1ccccc1)N(C[C@@H]1C[C@H](O)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H32N6O4/c1-14(15-8-6-5-7-9-15)29(23(33)34-24(2,3)4)11-16-10-17(31)19(20(16)32)30-13-28-18-21(25)26-12-27-22(18)30/h5-9,12-14,16-17,19-20,31-32H,10-11H2,1-4H3,(H2,25,26,27)/t14-,16+,17+,19-,20-/m1/s1
InChIKeyBXUJFNTUIUISJA-SQRAORDBSA-N
XLogP2.69
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate with MolForge

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Related Compounds

(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328033
[(1S,2S,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl] 2,2-dimethylpropanoate
CID 11142243
methyl 2-[(1R,2S,4S)-4-(6-aminopurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentyl]acetate
CID 101357912
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]anilino)oxolane-2-carboxylic acid
CID 22828224
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-diphenylethoxymethyl)-4-methoxyoxolan-3-ol
CID 18642999
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
CID 10097063
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352
2-[[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 134330262
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 25173333

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate (CID 110145907) is tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate is C[C@H](c1ccccc1)N(C[C@@H]1C[C@H](O)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate?
The InChIKey is BXUJFNTUIUISJA-SQRAORDBSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-14(15-8-6-5-7-9-15)29(23(33)34-24(2,3)4)11-16-10-17(31)19(20(16)32)30-13-28-18-21(25)26-12-27-22(18)30/h5-9,12-14,16-17,19-20,31-32H,10-11H2,1-4H3,(H2,25,26,27)/t14-,16+,17+,19-,20-/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate?
tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate has a molecular weight of 468.56 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R,3R,4S)-3-(6-aminopurin-9-yl)-2,4-dihydroxycyclopentyl]methyl]-N-[(1R)-1-phenylethyl]carbamate is sourced from PubChem (CID 110145907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).