benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate

C20H24N6O5 — CID 90307046

IUPACbenzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate
SMILESC[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)OCc4ccccc4)nc(N)nc32)C1(C)O
InChIInChI=1S/C20H24N6O5/c1-11-13(8-27)31-17(20(11,2)29)26-10-22-14-15(23-18(21)25-16(14)26)24-19(28)30-9-12-6-4-3-5-7-12/h3-7,10-11,13,17,27,29H,8-9H2,1-2H3,(H3,21,23,24,25,28)/t11-,13+,17+,20?/m0/s1
InChIKeyWFBGBZMTJWMKBQ-HFXPTDBKSA-N
MW428.45 g/mol
LogP1.43
Rot. Bonds5

About benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate

benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate (PubChem CID 90307046) has the molecular formula C20H24N6O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate
PubChem CID90307046
Molecular FormulaC20H24N6O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC Namebenzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate
SMILESC[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)OCc4ccccc4)nc(N)nc32)C1(C)O
InChIInChI=1S/C20H24N6O5/c1-11-13(8-27)31-17(20(11,2)29)26-10-22-14-15(23-18(21)25-16(14)26)24-19(28)30-9-12-6-4-3-5-7-12/h3-7,10-11,13,17,27,29H,8-9H2,1-2H3,(H3,21,23,24,25,28)/t11-,13+,17+,20?/m0/s1
InChIKeyWFBGBZMTJWMKBQ-HFXPTDBKSA-N
XLogP1.43
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4R,5R)-2-[2-amino-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46852790
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 56658823
9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-amine
CID 90323864
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641
benzyl N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 57327207
(2R,3R,4R,5R)-2-(2-amino-6-cyclopropylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 10381382
(3R,4R)-2-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 166877573
N'-[2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N'-methylmethanesulfonohydrazide
CID 149405351
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate?
The IUPAC name of benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate (CID 90307046) is benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate?
The canonical SMILES for benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate is C[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(NC(=O)OCc4ccccc4)nc(N)nc32)C1(C)O.
What is the InChIKey of benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate?
The InChIKey is WFBGBZMTJWMKBQ-HFXPTDBKSA-N. The full InChI is InChI=1S/C20H24N6O5/c1-11-13(8-27)31-17(20(11,2)29)26-10-22-14-15(23-18(21)25-16(14)26)24-19(28)30-9-12-6-4-3-5-7-12/h3-7,10-11,13,17,27,29H,8-9H2,1-2H3,(H3,21,23,24,25,28)/t11-,13+,17+,20?/m0/s1.
What are the key properties of benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate?
benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate has a molecular weight of 428.45 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-amino-9-[(2R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]purin-6-yl]carbamate is sourced from PubChem (CID 90307046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).