tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H27Cl2N5O6 — CID 87238424

IUPACtert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H27Cl2N5O6/c1-19(2,3)32-17(30)27(18(31)33-20(4,5)6)10-7-9(12(28)13(10)29)26-8-23-11-14(21)24-16(22)25-15(11)26/h8-10,12-13,28-29H,7H2,1-6H3/t9-,10-,12-,13-/m1/s1
InChIKeyDGCUKMKXWAJAAE-FPQZTECRSA-N
MW504.37 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 87238424) has the molecular formula C20H27Cl2N5O6 and a molecular weight of 504.37 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID87238424
Molecular FormulaC20H27Cl2N5O6
Molecular Weight504.37 g/mol
Exact Mass503.13
IUPAC Nametert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H27Cl2N5O6/c1-19(2,3)32-17(30)27(18(31)33-20(4,5)6)10-7-9(12(28)13(10)29)26-8-23-11-14(21)24-16(22)25-15(11)26/h8-10,12-13,28-29H,7H2,1-6H3/t9-,10-,12-,13-/m1/s1
InChIKeyDGCUKMKXWAJAAE-FPQZTECRSA-N
XLogP3.34
TPSA139.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 87238424) is tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DGCUKMKXWAJAAE-FPQZTECRSA-N. The full InChI is InChI=1S/C20H27Cl2N5O6/c1-19(2,3)32-17(30)27(18(31)33-20(4,5)6)10-7-9(12(28)13(10)29)26-8-23-11-14(21)24-16(22)25-15(11)26/h8-10,12-13,28-29H,7H2,1-6H3/t9-,10-,12-,13-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 504.37 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 87238424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).