tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C21H30N6O6 — CID 175676819

IUPACtert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIInChI=1S/C21H30N6O6/c1-21(2,3)33-20(31)27-10-4-5-12(27)11(6-10)25-17-14-18(23-8-22-17)26(9-24-14)19-16(30)15(29)13(7-28)32-19/h8-13,15-16,19,28-30H,4-7H2,1-3H3,(H,22,23,25)/t10?,11?,12?,13-,15-,16-,19-/m1/s1
InChIKeyISLWREAINDUHKQ-ZXRVYSIVSA-N
MW462.51 g/mol
LogP0.39
Rot. Bonds4

About tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 175676819) has the molecular formula C21H30N6O6 and a molecular weight of 462.51 g/mol. Its IUPAC name is tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID175676819
Molecular FormulaC21H30N6O6
Molecular Weight462.51 g/mol
Exact Mass462.22
IUPAC Nametert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIInChI=1S/C21H30N6O6/c1-21(2,3)33-20(31)27-10-4-5-12(27)11(6-10)25-17-14-18(23-8-22-17)26(9-24-14)19-16(30)15(29)13(7-28)32-19/h8-13,15-16,19,28-30H,4-7H2,1-3H3,(H,22,23,25)/t10?,11?,12?,13-,15-,16-,19-/m1/s1
InChIKeyISLWREAINDUHKQ-ZXRVYSIVSA-N
XLogP0.39
TPSA155.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
(2R,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167070145
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5R)-2-[6-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71454442
(2R,3R,4S,5R)-2-[6-[[(1S,5S)-2,3-dideuterio-5-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10736906
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
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
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(7-oxabicyclo[4.1.0]heptan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 46876117
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene
CID 143180651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 175676819) is tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2.
What is the InChIKey of tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is ISLWREAINDUHKQ-ZXRVYSIVSA-N. The full InChI is InChI=1S/C21H30N6O6/c1-21(2,3)33-20(31)27-10-4-5-12(27)11(6-10)25-17-14-18(23-8-22-17)26(9-24-14)19-16(30)15(29)13(7-28)32-19/h8-13,15-16,19,28-30H,4-7H2,1-3H3,(H,22,23,25)/t10?,11?,12?,13-,15-,16-,19-/m1/s1.
What are the key properties of tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 175676819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).