(4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C35H51N7O9 — CID 162124623

IUPAC(4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CO)NC(=O)OC(C)(C)C.O=C1C[C@H](Nc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)CN1Cc1ccccc1
InChIInChI=1S/C22H26N6O4.C13H25NO5/c29-10-14-6-16(20(32)19(14)31)28-12-25-18-21(23-11-24-22(18)28)26-15-7-17(30)27(9-15)8-13-4-2-1-3-5-13;1-12(2,3)18-10(16)7-9(8-15)14-11(17)19-13(4,5)6/h1-5,11-12,14-16,19-20,29,31-32H,6-10H2,(H,23,24,26);9,15H,7-8H2,1-6H3,(H,14,17)/t14-,15+,16-,19-,20+;9-/m10/s1
InChIKeyZHWAELVYAARYHS-TUOGJANHSA-N
MW713.83 g/mol
LogP1.92
Rot. Bonds10

About (4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 162124623) has the molecular formula C35H51N7O9 and a molecular weight of 713.83 g/mol. Its IUPAC name is (4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID162124623
Molecular FormulaC35H51N7O9
Molecular Weight713.83 g/mol
Exact Mass713.37
IUPAC Name(4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CO)NC(=O)OC(C)(C)C.O=C1C[C@H](Nc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)CN1Cc1ccccc1
InChIInChI=1S/C22H26N6O4.C13H25NO5/c29-10-14-6-16(20(32)19(14)31)28-12-25-18-21(23-11-24-22(18)28)26-15-7-17(30)27(9-15)8-13-4-2-1-3-5-13;1-12(2,3)18-10(16)7-9(8-15)14-11(17)19-13(4,5)6/h1-5,11-12,14-16,19-20,29,31-32H,6-10H2,(H,23,24,26);9,15H,7-8H2,1-6H3,(H,14,17)/t14-,15+,16-,19-,20+;9-/m10/s1
InChIKeyZHWAELVYAARYHS-TUOGJANHSA-N
XLogP1.92
TPSA221.49 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.83
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10179829
3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 70340122
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10298311
(1R,2S,5R)-3-[6-[[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10225572
tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 110145508
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]cyclopentane-1,2-diol
CID 134872340
(1S,2R,3R,5S)-3-amino-5-[6-(benzylamino)purin-9-yl]cyclopentane-1,2-diol
CID 110154351
tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328104
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
[(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol
CID 10906314
tert-butyl N-[(2S)-1-hydroxy-3-[(3S)-2-oxo-3-phenylmethoxypyrrolidin-1-yl]propan-2-yl]carbamate
CID 162695525
benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68515882

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 162124623) is (4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)C[C@@H](CO)NC(=O)OC(C)(C)C.O=C1C[C@H](Nc2ncnc3c2ncn3[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)CN1Cc1ccccc1.
What is the InChIKey of (4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ZHWAELVYAARYHS-TUOGJANHSA-N. The full InChI is InChI=1S/C22H26N6O4.C13H25NO5/c29-10-14-6-16(20(32)19(14)31)28-12-25-18-21(23-11-24-22(18)28)26-15-7-17(30)27(9-15)8-13-4-2-1-3-5-13;1-12(2,3)18-10(16)7-9(8-15)14-11(17)19-13(4,5)6/h1-5,11-12,14-16,19-20,29,31-32H,6-10H2,(H,23,24,26);9,15H,7-8H2,1-6H3,(H,14,17)/t14-,15+,16-,19-,20+;9-/m10/s1.
What are the key properties of (4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 713.83 g/mol, XLogP of 1.92, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-6-yl]amino]pyrrolidin-2-one;tert-butyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 162124623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).