tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H29N5O8 — CID 11850712

IUPACtert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H29N5O8/c1-19(2,3)32-17(29)25(18(30)33-20(4,5)6)15-11-14(21-8-22-15)24(9-23-11)16-13(28)12(27)10(7-26)31-16/h8-10,12-13,16,26-28H,7H2,1-6H3/t10-,12-,13-,16-/m1/s1
InChIKeyPEIVDVJOENDSSF-XNIJJKJLSA-N
MW467.48 g/mol
LogP1.11
Rot. Bonds3

About tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 11850712) has the molecular formula C20H29N5O8 and a molecular weight of 467.48 g/mol. Its IUPAC name is tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID11850712
Molecular FormulaC20H29N5O8
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC Nametert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H29N5O8/c1-19(2,3)32-17(29)25(18(30)33-20(4,5)6)15-11-14(21-8-22-15)24(9-23-11)16-13(28)12(27)10(7-26)31-16/h8-10,12-13,16,26-28H,7H2,1-6H3/t10-,12-,13-,16-/m1/s1
InChIKeyPEIVDVJOENDSSF-XNIJJKJLSA-N
XLogP1.11
TPSA169.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
(2R,3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034982
(3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10112069
(2R,3R,4S,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 53245295
(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267800
2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75988907
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-hydroxypropan-2-yl(methyl)amino]purin-9-yl]oxolane-3,4-diol
CID 166199228
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(dimethylamino)propan-2-ol
CID 69018733
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11723503
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 11850712) is tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is PEIVDVJOENDSSF-XNIJJKJLSA-N. The full InChI is InChI=1S/C20H29N5O8/c1-19(2,3)32-17(29)25(18(30)33-20(4,5)6)15-11-14(21-8-22-15)24(9-23-11)16-13(28)12(27)10(7-26)31-16/h8-10,12-13,16,26-28H,7H2,1-6H3/t10-,12-,13-,16-/m1/s1.
What are the key properties of tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 467.48 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 11850712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).